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

C67H76N12O9 — CID 20779486

IUPAC(2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C67H76N12O9/c1-37-49(52-31-46(86-4)19-22-55(52)71-37)34-61(80)77-58(25-28-68)65(83)74-43-13-7-40(8-14-43)64(41-9-15-44(16-10-41)75-66(84)59(26-29-69)78-62(81)35-50-38(2)72-56-23-20-47(87-5)32-53(50)56)42-11-17-45(18-12-42)76-67(85)60(27-30-70)79-63(82)36-51-39(3)73-57-24-21-48(88-6)33-54(51)57/h7-24,31-33,58-60,64,71-73H,25-30,34-36,68-70H2,1-6H3,(H,74,83)(H,75,84)(H,76,85)(H,77,80)(H,78,81)(H,79,82)/t58-,59-,60-/m0/s1
InChIKeyYDZNSWKLDMNVIA-RATTXREYSA-N
MW1193.42 g/mol
LogP7.31
Rot. Bonds27

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

(2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide (PubChem CID 20779486) has the molecular formula C67H76N12O9 and a molecular weight of 1193.42 g/mol. Its IUPAC name is (2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide
PubChem CID20779486
Molecular FormulaC67H76N12O9
Molecular Weight1193.42 g/mol
Exact Mass1192.59
IUPAC Name(2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C67H76N12O9/c1-37-49(52-31-46(86-4)19-22-55(52)71-37)34-61(80)77-58(25-28-68)65(83)74-43-13-7-40(8-14-43)64(41-9-15-44(16-10-41)75-66(84)59(26-29-69)78-62(81)35-50-38(2)72-56-23-20-47(87-5)32-53(50)56)42-11-17-45(18-12-42)76-67(85)60(27-30-70)79-63(82)36-51-39(3)73-57-24-21-48(88-6)33-54(51)57/h7-24,31-33,58-60,64,71-73H,25-30,34-36,68-70H2,1-6H3,(H,74,83)(H,75,84)(H,76,85)(H,77,80)(H,78,81)(H,79,82)/t58-,59-,60-/m0/s1
InChIKeyYDZNSWKLDMNVIA-RATTXREYSA-N
XLogP7.31
TPSA327.72 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001193.42
LogP ≤ 57.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide 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-{[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
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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide?
The IUPAC name of (2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide (CID 20779486) is (2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide?
The canonical SMILES for (2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.
What is the InChIKey of (2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide?
The InChIKey is YDZNSWKLDMNVIA-RATTXREYSA-N. The full InChI is InChI=1S/C67H76N12O9/c1-37-49(52-31-46(86-4)19-22-55(52)71-37)34-61(80)77-58(25-28-68)65(83)74-43-13-7-40(8-14-43)64(41-9-15-44(16-10-41)75-66(84)59(26-29-69)78-62(81)35-50-38(2)72-56-23-20-47(87-5)32-53(50)56)42-11-17-45(18-12-42)76-67(85)60(27-30-70)79-63(82)36-51-39(3)73-57-24-21-48(88-6)33-54(51)57/h7-24,31-33,58-60,64,71-73H,25-30,34-36,68-70H2,1-6H3,(H,74,83)(H,75,84)(H,76,85)(H,77,80)(H,78,81)(H,79,82)/t58-,59-,60-/m0/s1.
What are the key properties of (2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide?
(2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide has a molecular weight of 1193.42 g/mol, XLogP of 7.31, 27 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide is sourced from PubChem (CID 20779486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).