
 CHEMBL415032

160163  0  0  0  0  0  0  0  0999 V2000
    4.2874    3.0109    5.3948 C   0  0  0  0  0
    4.2586    1.6154    5.9990 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL415032

>  <PubChem CID>
44355287

>  <Formula>
C48H79N19O13S

>  <Molecular Weight>
1162.340000

>  <IUPAC Name>
(2S)-2-[[2-[(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-oxoazepan-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-8.6

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1CCN(C(=O)C(C1)NC(=O)C(CO)NC(=O)C(CC2=CC=CS2)NC(=O)CNC(=O)C3CC(CN3C(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)CC(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1CCN(C(=O)[C@H](C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CS2)NC(=O)CNC(=O)[C@@H]3CC(CN3C(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C48H79N19O13S/c49-28(9-3-14-56-46(50)51)38(72)62-30(11-4-15-57-47(52)53)43(77)66-18-6-13-34(66)44(78)67-23-26(69)20-35(67)41(75)59-22-36(70)61-32(21-27-8-7-19-81-27)39(73)64-33(25-68)40(74)63-29-10-1-2-17-65(42(29)76)24-37(71)60-31(45(79)80)12-5-16-58-48(54)55/h7-8,19,26,28-35,68-69H,1-6,9-18,20-25,49H2,(H,59,75)(H,60,71)(H,61,70)(H,62,72)(H,63,74)(H,64,73)(H,79,80)(H4,50,51,56)(H4,52,53,57)(H4,54,55,58)/t26?,28-,29+,30+,31+,32+,33+,34+,35+/m1/s1

>  <InChI Key>
BBTJSBHPKQVVCA-BULQHPIASA-N

