
 95673-38-4

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M  END

>  <Chemical Name>
95673-38-4

>  <PubChem CID>
126962028

>  <Formula>
C53H86N18O11

>  <Molecular Weight>
1151.386000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-4.800

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N

>  <InChI Std. ID>
InChI=1S/C53H86N18O11/c1-6-30(4)42(49(80)69-38(50(81)82)17-12-24-63-53(59)60)71-46(77)37(16-11-23-62-52(57)58)67-45(76)36(15-10-22-61-51(55)56)68-47(78)39(25-29(2)3)70-48(79)40(27-32-13-8-7-9-14-32)66-41(73)28-64-43(74)31(5)65-44(75)35(54)26-33-18-20-34(72)21-19-33/h7-9,13-14,18-21,29-31,35-40,42,72H,6,10-12,15-17,22-28,54H2,1-5H3,(H,64,74)(H,65,75)(H,66,73)(H,67,76)(H,68,78)(H,69,80)(H,70,79)(H,71,77)(H,81,82)(H4,55,56,61)(H4,57,58,62)(H4,59,60,63)/t30-,31+,35-,36-,37-,38-,39-,40-,42-/m0/s1

>  <InChI Key>
JFYHXVZXGWKQDV-ZNKHOMLWSA-N

