(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanamide

C97H85N9O9 — CID 86589115

IUPAC(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
SMILESO=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C97H85N9O9/c107-91(55-73-58-98-85-25-13-10-22-82(73)85)104-88(52-64-28-46-79(47-29-64)113-61-67-16-4-1-5-17-67)95(110)101-76-40-34-70(35-41-76)94(71-36-42-77(43-37-71)102-96(111)89(105-92(108)56-74-59-99-86-26-14-11-23-83(74)86)53-65-30-48-80(49-31-65)114-62-68-18-6-2-7-19-68)72-38-44-78(45-39-72)103-97(112)90(106-93(109)57-75-60-100-87-27-15-12-24-84(75)87)54-66-32-50-81(51-33-66)115-63-69-20-8-3-9-21-69/h1-51,58-60,88-90,94,98-100H,52-57,61-63H2,(H,101,110)(H,102,111)(H,103,112)(H,104,107)(H,105,108)(H,106,109)/t88-,89-,90-/m0/s1
InChIKeyDOYBEQIAOHEBHO-JUCZPRDLSA-N
MW1520.80 g/mol
LogP16.77
Rot. Bonds33

About (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanamide

(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanamide (PubChem CID 86589115) has the molecular formula C97H85N9O9 and a molecular weight of 1520.80 g/mol. Its IUPAC name is (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
PubChem CID86589115
Molecular FormulaC97H85N9O9
Molecular Weight1520.80 g/mol
Exact Mass1519.65
IUPAC Name(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
SMILESO=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C97H85N9O9/c107-91(55-73-58-98-85-25-13-10-22-82(73)85)104-88(52-64-28-46-79(47-29-64)113-61-67-16-4-1-5-17-67)95(110)101-76-40-34-70(35-41-76)94(71-36-42-77(43-37-71)102-96(111)89(105-92(108)56-74-59-99-86-26-14-11-23-83(74)86)53-65-30-48-80(49-31-65)114-62-68-18-6-2-7-19-68)72-38-44-78(45-39-72)103-97(112)90(106-93(109)57-75-60-100-87-27-15-12-24-84(75)87)54-66-32-50-81(51-33-66)115-63-69-20-8-3-9-21-69/h1-51,58-60,88-90,94,98-100H,52-57,61-63H2,(H,101,110)(H,102,111)(H,103,112)(H,104,107)(H,105,108)(H,106,109)/t88-,89-,90-/m0/s1
InChIKeyDOYBEQIAOHEBHO-JUCZPRDLSA-N
XLogP16.77
TPSA249.66 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001520.80
LogP ≤ 516.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanamide (CID 86589115) is (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanamide is O=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is DOYBEQIAOHEBHO-JUCZPRDLSA-N. The full InChI is InChI=1S/C97H85N9O9/c107-91(55-73-58-98-85-25-13-10-22-82(73)85)104-88(52-64-28-46-79(47-29-64)113-61-67-16-4-1-5-17-67)95(110)101-76-40-34-70(35-41-76)94(71-36-42-77(43-37-71)102-96(111)89(105-92(108)56-74-59-99-86-26-14-11-23-83(74)86)53-65-30-48-80(49-31-65)114-62-68-18-6-2-7-19-68)72-38-44-78(45-39-72)103-97(112)90(106-93(109)57-75-60-100-87-27-15-12-24-84(75)87)54-66-32-50-81(51-33-66)115-63-69-20-8-3-9-21-69/h1-51,58-60,88-90,94,98-100H,52-57,61-63H2,(H,101,110)(H,102,111)(H,103,112)(H,104,107)(H,105,108)(H,106,109)/t88-,89-,90-/m0/s1.
What are the key properties of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 1520.80 g/mol, XLogP of 16.77, 33 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-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 86589115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).