(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid

C46H65ClN8O9 — CID 59661842

IUPAC(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)c(O)cc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)O
InChIInChI=1S/C46H65ClN8O9/c1-8-27(6)39(45(62)63)54-46(64)53-32-16-12-13-17-48-40(57)35(20-28-14-10-9-11-15-28)51-43(60)37(21-29-24-49-33-23-31(47)38(56)22-30(29)33)55(7)44(61)36(19-26(4)5)52-42(59)34(18-25(2)3)50-41(32)58/h9-11,14-15,22-27,32,34-37,39,49,56H,8,12-13,16-21H2,1-7H3,(H,48,57)(H,50,58)(H,51,60)(H,52,59)(H,62,63)(H2,53,54,64)/t27?,32-,34+,35+,36+,37+,39+/m1/s1
InChIKeyZUSSPAFMNGQKMF-XICLMMIDSA-N
MW909.53 g/mol
LogP4.15
Rot. Bonds13

About (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid

(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid (PubChem CID 59661842) has the molecular formula C46H65ClN8O9 and a molecular weight of 909.53 g/mol. Its IUPAC name is (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
PubChem CID59661842
Molecular FormulaC46H65ClN8O9
Molecular Weight909.53 g/mol
Exact Mass908.46
IUPAC Name(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)c(O)cc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)O
InChIInChI=1S/C46H65ClN8O9/c1-8-27(6)39(45(62)63)54-46(64)53-32-16-12-13-17-48-40(57)35(20-28-14-10-9-11-15-28)51-43(60)37(21-29-24-49-33-23-31(47)38(56)22-30(29)33)55(7)44(61)36(19-26(4)5)52-42(59)34(18-25(2)3)50-41(32)58/h9-11,14-15,22-27,32,34-37,39,49,56H,8,12-13,16-21H2,1-7H3,(H,48,57)(H,50,58)(H,51,60)(H,52,59)(H,62,63)(H2,53,54,64)/t27?,32-,34+,35+,36+,37+,39+/m1/s1
InChIKeyZUSSPAFMNGQKMF-XICLMMIDSA-N
XLogP4.15
TPSA251.16 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.53
LogP ≤ 54.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid (CID 59661842) is (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)c(O)cc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?
The InChIKey is ZUSSPAFMNGQKMF-XICLMMIDSA-N. The full InChI is InChI=1S/C46H65ClN8O9/c1-8-27(6)39(45(62)63)54-46(64)53-32-16-12-13-17-48-40(57)35(20-28-14-10-9-11-15-28)51-43(60)37(21-29-24-49-33-23-31(47)38(56)22-30(29)33)55(7)44(61)36(19-26(4)5)52-42(59)34(18-25(2)3)50-41(32)58/h9-11,14-15,22-27,32,34-37,39,49,56H,8,12-13,16-21H2,1-7H3,(H,48,57)(H,50,58)(H,51,60)(H,52,59)(H,62,63)(H2,53,54,64)/t27?,32-,34+,35+,36+,37+,39+/m1/s1.
What are the key properties of (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?
(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid has a molecular weight of 909.53 g/mol, XLogP of 4.15, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 59661842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).