
 CHEMBL216618

146151  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL216618

>  <PubChem CID>
44316621

>  <Formula>
C49H69N15O12S

>  <Molecular Weight>
1092.244000

>  <IUPAC Name>
2-[(3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

>  <XlogP>
-5.6

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)C(=O)N2CC(CC2C(=O)NCC(=O)NC(C3CC4=CC=CC=C4C3)C(=O)NC(CO)C(=O)NC5CSC6=CC=CC=C6N(C5=O)CC(=O)O)O

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@@H](CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)C(=O)N2CC(C[C@H]2C(=O)NCC(=O)NC(C3CC4=CC=CC=C4C3)C(=O)N[C@@H](CO)C(=O)N[C@@H]5CSC6=CC=CC=C6N(C5=O)CC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C49H69N15O12S/c50-30(10-5-15-55-48(51)52)41(70)58-31(11-6-16-56-49(53)54)45(74)62-17-7-13-35(62)47(76)63-22-29(66)20-36(63)43(72)57-21-38(67)61-40(28-18-26-8-1-2-9-27(26)19-28)44(73)59-32(24-65)42(71)60-33-25-77-37-14-4-3-12-34(37)64(46(33)75)23-39(68)69/h1-4,8-9,12,14,28-33,35-36,40,65-66H,5-7,10-11,13,15-25,50H2,(H,57,72)(H,58,70)(H,59,73)(H,60,71)(H,61,67)(H,68,69)(H4,51,52,55)(H4,53,54,56)/t29?,30?,31-,32+,33-,35+,36+,40?/m1/s1

>  <InChI Key>
BBKUNIDRTSPPPW-XBNUIVHSSA-N

