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

C82H79N9O9 — CID 87970701

IUPAC(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](Cc5ccccc5)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](Cc5ccccc5)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C82H79N9O9/c1-49-64(67-43-61(98-4)34-37-70(67)83-49)46-76(92)89-73(40-52-16-10-7-11-17-52)80(95)86-58-28-22-55(23-29-58)79(56-24-30-59(31-25-56)87-81(96)74(41-53-18-12-8-13-19-53)90-77(93)47-65-50(2)84-71-38-35-62(99-5)44-68(65)71)57-26-32-60(33-27-57)88-82(97)75(42-54-20-14-9-15-21-54)91-78(94)48-66-51(3)85-72-39-36-63(100-6)45-69(66)72/h7-39,43-45,73-75,79,83-85H,40-42,46-48H2,1-6H3,(H,86,95)(H,87,96)(H,88,97)(H,89,92)(H,90,93)(H,91,94)/t73-,74-,75-/m0/s1
InChIKeyGKCGDHUSTFKXOD-UCBZISERSA-N
MW1334.59 g/mol
LogP12.99
Rot. Bonds27

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

(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 87970701) has the molecular formula C82H79N9O9 and a molecular weight of 1334.59 g/mol. Its IUPAC name is (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
PubChem CID87970701
Molecular FormulaC82H79N9O9
Molecular Weight1334.59 g/mol
Exact Mass1333.60
IUPAC Name(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](Cc5ccccc5)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](Cc5ccccc5)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C82H79N9O9/c1-49-64(67-43-61(98-4)34-37-70(67)83-49)46-76(92)89-73(40-52-16-10-7-11-17-52)80(95)86-58-28-22-55(23-29-58)79(56-24-30-59(31-25-56)87-81(96)74(41-53-18-12-8-13-19-53)90-77(93)47-65-50(2)84-71-38-35-62(99-5)44-68(65)71)57-26-32-60(33-27-57)88-82(97)75(42-54-20-14-9-15-21-54)91-78(94)48-66-51(3)85-72-39-36-63(100-6)45-69(66)72/h7-39,43-45,73-75,79,83-85H,40-42,46-48H2,1-6H3,(H,86,95)(H,87,96)(H,88,97)(H,89,92)(H,90,93)(H,91,94)/t73-,74-,75-/m0/s1
InChIKeyGKCGDHUSTFKXOD-UCBZISERSA-N
XLogP12.99
TPSA249.66 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001334.59
LogP ≤ 512.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide (CID 87970701) is (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](Cc5ccccc5)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](Cc5ccccc5)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.
What is the InChIKey of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is GKCGDHUSTFKXOD-UCBZISERSA-N. The full InChI is InChI=1S/C82H79N9O9/c1-49-64(67-43-61(98-4)34-37-70(67)83-49)46-76(92)89-73(40-52-16-10-7-11-17-52)80(95)86-58-28-22-55(23-29-58)79(56-24-30-59(31-25-56)87-81(96)74(41-53-18-12-8-13-19-53)90-77(93)47-65-50(2)84-71-38-35-62(99-5)44-68(65)71)57-26-32-60(33-27-57)88-82(97)75(42-54-20-14-9-15-21-54)91-78(94)48-66-51(3)85-72-39-36-63(100-6)45-69(66)72/h7-39,43-45,73-75,79,83-85H,40-42,46-48H2,1-6H3,(H,86,95)(H,87,96)(H,88,97)(H,89,92)(H,90,93)(H,91,94)/t73-,74-,75-/m0/s1.
What are the key properties of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide?
(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 1334.59 g/mol, XLogP of 12.99, 27 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 87970701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).