
 CHEMBL3634920

195199  0  0  0  0  0  0  0  0999 V2000
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 98195  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3634920

>  <PubChem CID>
122196443

>  <Formula>
C62H97N23O13

>  <Molecular Weight>
1372.606000

>  <IUPAC Name>
(6S,9S,12R)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(cyclopropylmethylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-6,9-bis[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide

>  <XlogP>
-5.9

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C(CCCN=C(N)N)NC(=O)C2CNC(=O)CC(C(=O)NC(C(=O)NC(C(=O)N2)CCCN=C(N)N)CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)NCC5CC5)C(=O)NC(CCCCN)C(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)NC(=O)C2CNC(=O)C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCCN=C(N)N)CCCN=C(N)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)NCC5CC5)C(=O)N[C@@H](CCCCN)C(=O)N

>  <InChI Std. ID>
InChI=1S/C62H97N23O13/c63-23-5-4-12-39(51(64)90)79-58(97)47-16-9-27-85(47)59(98)42(15-8-26-73-62(69)70)82-57(96)46-32-75-48(87)30-45(56(95)81-40(13-6-24-71-60(65)66)53(92)80-41(54(93)84-46)14-7-25-72-61(67)68)83-55(94)44(29-35-10-2-1-3-11-35)78-50(89)34-76-49(88)33-77-52(91)43(74-31-37-17-18-37)28-36-19-21-38(86)22-20-36/h1-3,10-11,19-22,37,39-47,74,86H,4-9,12-18,23-34,63H2,(H2,64,90)(H,75,87)(H,76,88)(H,77,91)(H,78,89)(H,79,97)(H,80,92)(H,81,95)(H,82,96)(H,83,94)(H,84,93)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t39-,40-,41-,42-,43-,44-,45+,46?,47-/m0/s1

>  <InChI Key>
CKVCQIQNFCFSBW-KWBGLVKESA-N

