(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide

C73H88N12O9 — CID 87970263

IUPAC(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C73H88N12O9/c1-43-55(58-37-52(92-4)28-31-61(58)77-43)40-67(86)83-64(13-7-10-34-74)71(89)80-49-22-16-46(17-23-49)70(47-18-24-50(25-19-47)81-72(90)65(14-8-11-35-75)84-68(87)41-56-44(2)78-62-32-29-53(93-5)38-59(56)62)48-20-26-51(27-21-48)82-73(91)66(15-9-12-36-76)85-69(88)42-57-45(3)79-63-33-30-54(94-6)39-60(57)63/h16-33,37-39,64-66,70,77-79H,7-15,34-36,40-42,74-76H2,1-6H3,(H,80,89)(H,81,90)(H,82,91)(H,83,86)(H,84,87)(H,85,88)/t64-,65-,66-/m0/s1
InChIKeyQUQAABNNYOXWGB-MHKGRQNNSA-N
MW1277.58 g/mol
LogP9.65
Rot. Bonds33

About (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide

(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide (PubChem CID 87970263) has the molecular formula C73H88N12O9 and a molecular weight of 1277.58 g/mol. Its IUPAC name is (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-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-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide
PubChem CID87970263
Molecular FormulaC73H88N12O9
Molecular Weight1277.58 g/mol
Exact Mass1276.68
IUPAC Name(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C73H88N12O9/c1-43-55(58-37-52(92-4)28-31-61(58)77-43)40-67(86)83-64(13-7-10-34-74)71(89)80-49-22-16-46(17-23-49)70(47-18-24-50(25-19-47)81-72(90)65(14-8-11-35-75)84-68(87)41-56-44(2)78-62-32-29-53(93-5)38-59(56)62)48-20-26-51(27-21-48)82-73(91)66(15-9-12-36-76)85-69(88)42-57-45(3)79-63-33-30-54(94-6)39-60(57)63/h16-33,37-39,64-66,70,77-79H,7-15,34-36,40-42,74-76H2,1-6H3,(H,80,89)(H,81,90)(H,82,91)(H,83,86)(H,84,87)(H,85,88)/t64-,65-,66-/m0/s1
InChIKeyQUQAABNNYOXWGB-MHKGRQNNSA-N
XLogP9.65
TPSA327.72 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001277.58
LogP ≤ 59.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide with MolForge

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Related Compounds

Indolocarbazole deriv. 3e
CID 5327852
(S)-N8-hydroxy-2-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-N1-(2-(2-phenyl-1H-indol-3-yl)ethyl)octanediamide
CID 11664499
2-[1-({2-[3-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)propoxy]phenyl}methyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetamide
CID 24860462
2-[1-({2-[4-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)butoxy]phenyl}methyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetamide
CID 24860463
2-{1-[(2-{[5-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)pentyl]oxy}phenyl)methyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetamide
CID 24860464
2-{1-[(2-{[6-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)hexyl]oxy}phenyl)methyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetamide
CID 24860465
2-{1-[(2-{[7-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)heptyl]oxy}phenyl)methyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetamide
CID 24860466
2-{1-[(2-{[8-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)octyl]oxy}phenyl)methyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetamide
CID 24860467
Bis-indole Derivative, 9
CID 24860468
Bis-indole Derivative, 10
CID 24860469
Bis-indole Derivative, 11
CID 24860470
N-[2-[2-(2,3-dihydroindol-1-ylmethyl)-5-methoxy-1H-indol-3-yl]ethyl]cyclobutanecarboxamide
CID 25210132

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-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-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide (CID 87970263) is (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-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-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-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-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.
What is the InChIKey of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide?
The InChIKey is QUQAABNNYOXWGB-MHKGRQNNSA-N. The full InChI is InChI=1S/C73H88N12O9/c1-43-55(58-37-52(92-4)28-31-61(58)77-43)40-67(86)83-64(13-7-10-34-74)71(89)80-49-22-16-46(17-23-49)70(47-18-24-50(25-19-47)81-72(90)65(14-8-11-35-75)84-68(87)41-56-44(2)78-62-32-29-53(93-5)38-59(56)62)48-20-26-51(27-21-48)82-73(91)66(15-9-12-36-76)85-69(88)42-57-45(3)79-63-33-30-54(94-6)39-60(57)63/h16-33,37-39,64-66,70,77-79H,7-15,34-36,40-42,74-76H2,1-6H3,(H,80,89)(H,81,90)(H,82,91)(H,83,86)(H,84,87)(H,85,88)/t64-,65-,66-/m0/s1.
What are the key properties of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide?
(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide has a molecular weight of 1277.58 g/mol, XLogP of 9.65, 33 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide is sourced from PubChem (CID 87970263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).