(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide

C70H79Cl3N12O6 — CID 91032959

IUPAC(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide
SMILESCc1[nH]c2cc(Cl)ccc2c1CC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c(C)[nH]c4cc(Cl)ccc34)cc2)c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c(C)[nH]c4cc(Cl)ccc34)cc2)cc1
InChIInChI=1S/C70H79Cl3N12O6/c1-40-55(52-28-19-46(71)34-61(52)77-40)37-64(86)83-58(10-4-7-31-74)68(89)80-49-22-13-43(14-23-49)67(44-15-24-50(25-16-44)81-69(90)59(11-5-8-32-75)84-65(87)38-56-41(2)78-62-35-47(72)20-29-53(56)62)45-17-26-51(27-18-45)82-70(91)60(12-6-9-33-76)85-66(88)39-57-42(3)79-63-36-48(73)21-30-54(57)63/h13-30,34-36,58-60,67,77-79H,4-12,31-33,37-39,74-76H2,1-3H3,(H,80,89)(H,81,90)(H,82,91)(H,83,86)(H,84,87)(H,85,88)/t58-,59-,60-/m0/s1
InChIKeyCUDUUDGIYLNKFA-RATTXREYSA-N
MW1290.84 g/mol
LogP11.58
Rot. Bonds30

About (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide

(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide (PubChem CID 91032959) has the molecular formula C70H79Cl3N12O6 and a molecular weight of 1290.84 g/mol. Its IUPAC name is (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide
PubChem CID91032959
Molecular FormulaC70H79Cl3N12O6
Molecular Weight1290.84 g/mol
Exact Mass1288.53
IUPAC Name(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide
SMILESCc1[nH]c2cc(Cl)ccc2c1CC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c(C)[nH]c4cc(Cl)ccc34)cc2)c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c(C)[nH]c4cc(Cl)ccc34)cc2)cc1
InChIInChI=1S/C70H79Cl3N12O6/c1-40-55(52-28-19-46(71)34-61(52)77-40)37-64(86)83-58(10-4-7-31-74)68(89)80-49-22-13-43(14-23-49)67(44-15-24-50(25-16-44)81-69(90)59(11-5-8-32-75)84-65(87)38-56-41(2)78-62-35-47(72)20-29-53(56)62)45-17-26-51(27-18-45)82-70(91)60(12-6-9-33-76)85-66(88)39-57-42(3)79-63-36-48(73)21-30-54(57)63/h13-30,34-36,58-60,67,77-79H,4-12,31-33,37-39,74-76H2,1-3H3,(H,80,89)(H,81,90)(H,82,91)(H,83,86)(H,84,87)(H,85,88)/t58-,59-,60-/m0/s1
InChIKeyCUDUUDGIYLNKFA-RATTXREYSA-N
XLogP11.58
TPSA300.03 Ų
H-Bond Donors12
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001290.84
LogP ≤ 511.58
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide (CID 91032959) is (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide is Cc1[nH]c2cc(Cl)ccc2c1CC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c(C)[nH]c4cc(Cl)ccc34)cc2)c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c(C)[nH]c4cc(Cl)ccc34)cc2)cc1.
What is the InChIKey of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide?
The InChIKey is CUDUUDGIYLNKFA-RATTXREYSA-N. The full InChI is InChI=1S/C70H79Cl3N12O6/c1-40-55(52-28-19-46(71)34-61(52)77-40)37-64(86)83-58(10-4-7-31-74)68(89)80-49-22-13-43(14-23-49)67(44-15-24-50(25-16-44)81-69(90)59(11-5-8-32-75)84-65(87)38-56-41(2)78-62-35-47(72)20-29-53(56)62)45-17-26-51(27-18-45)82-70(91)60(12-6-9-33-76)85-66(88)39-57-42(3)79-63-36-48(73)21-30-54(57)63/h13-30,34-36,58-60,67,77-79H,4-12,31-33,37-39,74-76H2,1-3H3,(H,80,89)(H,81,90)(H,82,91)(H,83,86)(H,84,87)(H,85,88)/t58-,59-,60-/m0/s1.
What are the key properties of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide?
(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide has a molecular weight of 1290.84 g/mol, XLogP of 11.58, 30 rotatable bonds, 12 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide is sourced from PubChem (CID 91032959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).