3-[2-[[(2S)-2-(1H-indole-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]-3-[2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]prop-2-enoic acid

C60H58N8O10 — CID 91449493

IUPAC3-[2-[[(2S)-2-(1H-indole-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]-3-[2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(C(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)Nc2ccccc2C(=CC(=O)O)c2ccccc2NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)c2cc3ccccc3[nH]2)cc2ccccc21
InChIInChI=1S/C60H58N8O10/c1-68-52-31-15-9-23-42(52)35-53(68)58(74)67-50(30-17-33-62-60(76)78-38-40-20-6-3-7-21-40)56(72)65-48-28-14-11-25-44(48)45(36-54(69)70)43-24-10-13-27-47(43)64-55(71)49(66-57(73)51-34-41-22-8-12-26-46(41)63-51)29-16-32-61-59(75)77-37-39-18-4-2-5-19-39/h2-15,18-28,31,34-36,49-50,63H,16-17,29-30,32-33,37-38H2,1H3,(H,61,75)(H,62,76)(H,64,71)(H,65,72)(H,66,73)(H,67,74)(H,69,70)/t49-,50-/m0/s1
InChIKeyCJZSELXHPLXBPE-WLTNIFSVSA-N
MW1051.17 g/mol
LogP9.06
Rot. Bonds23

About 3-[2-[[(2S)-2-(1H-indole-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]-3-[2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]prop-2-enoic acid

3-[2-[[(2S)-2-(1H-indole-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]-3-[2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 91449493) has the molecular formula C60H58N8O10 and a molecular weight of 1051.17 g/mol. Its IUPAC name is 3-[2-[[(2S)-2-(1H-indole-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]-3-[2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[(2S)-2-(1H-indole-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]-3-[2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID91449493
Molecular FormulaC60H58N8O10
Molecular Weight1051.17 g/mol
Exact Mass1050.43
IUPAC Name3-[2-[[(2S)-2-(1H-indole-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]-3-[2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(C(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)Nc2ccccc2C(=CC(=O)O)c2ccccc2NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)c2cc3ccccc3[nH]2)cc2ccccc21
InChIInChI=1S/C60H58N8O10/c1-68-52-31-15-9-23-42(52)35-53(68)58(74)67-50(30-17-33-62-60(76)78-38-40-20-6-3-7-21-40)56(72)65-48-28-14-11-25-44(48)45(36-54(69)70)43-24-10-13-27-47(43)64-55(71)49(66-57(73)51-34-41-22-8-12-26-46(41)63-51)29-16-32-61-59(75)77-37-39-18-4-2-5-19-39/h2-15,18-28,31,34-36,49-50,63H,16-17,29-30,32-33,37-38H2,1H3,(H,61,75)(H,62,76)(H,64,71)(H,65,72)(H,66,73)(H,67,74)(H,69,70)/t49-,50-/m0/s1
InChIKeyCJZSELXHPLXBPE-WLTNIFSVSA-N
XLogP9.06
TPSA251.08 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.17
LogP ≤ 59.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-[[(2S)-2-(1H-indole-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]-3-[2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
CID 3190871
(R)-3-[((2S,5S,11bR)-2-Benzyloxycarbonylamino-3-oxo-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole-5-carbonyl)-amino]-4-phenyl-butyric acid
CID 9985667
(S)-3-[((2S,5S,11bS)-2-Benzyloxycarbonylamino-3-oxo-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole-5-carbonyl)-amino]-4-phenyl-butyric acid
CID 10008405
(S)-3-[((2R,5R,11bS)-2-Benzyloxycarbonylamino-3-oxo-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole-5-carbonyl)-amino]-7-(3-o-tolyl-ureido)-heptanoic acid
CID 10009894
(S)-2-((2S,5S,11bR)-2-(benzyloxycarbonyl)-3-oxo-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole-5-carboxamido)-3-phenylpropanoic acid
CID 10030842
(S)-2-[((5R,11bS)-2-Benzyloxycarbonylamino-3-oxo-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole-5-carbonyl)-amino]-3-phenyl-propionic acid
CID 10076650
(S)-3-[((2S,5S,11bR)-2-Benzyloxycarbonylamino-3-oxo-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole-5-carbonyl)-amino]-7-(3-o-tolyl-ureido)-heptanoic acid
CID 10372508
(3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid
CID 10555245
methyl (3R)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoate
CID 10603571
(2R)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 10745561
(2R)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 10769315
methyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate
CID 10769565

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S)-2-(1H-indole-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]-3-[2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[(2S)-2-(1H-indole-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]-3-[2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]prop-2-enoic acid (CID 91449493) is 3-[2-[[(2S)-2-(1H-indole-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]-3-[2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[(2S)-2-(1H-indole-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]-3-[2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[(2S)-2-(1H-indole-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]-3-[2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]prop-2-enoic acid is Cn1c(C(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)Nc2ccccc2C(=CC(=O)O)c2ccccc2NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)c2cc3ccccc3[nH]2)cc2ccccc21.
What is the InChIKey of 3-[2-[[(2S)-2-(1H-indole-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]-3-[2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is CJZSELXHPLXBPE-WLTNIFSVSA-N. The full InChI is InChI=1S/C60H58N8O10/c1-68-52-31-15-9-23-42(52)35-53(68)58(74)67-50(30-17-33-62-60(76)78-38-40-20-6-3-7-21-40)56(72)65-48-28-14-11-25-44(48)45(36-54(69)70)43-24-10-13-27-47(43)64-55(71)49(66-57(73)51-34-41-22-8-12-26-46(41)63-51)29-16-32-61-59(75)77-37-39-18-4-2-5-19-39/h2-15,18-28,31,34-36,49-50,63H,16-17,29-30,32-33,37-38H2,1H3,(H,61,75)(H,62,76)(H,64,71)(H,65,72)(H,66,73)(H,67,74)(H,69,70)/t49-,50-/m0/s1.
What are the key properties of 3-[2-[[(2S)-2-(1H-indole-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]-3-[2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]prop-2-enoic acid?
3-[2-[[(2S)-2-(1H-indole-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]-3-[2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 1051.17 g/mol, XLogP of 9.06, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2S)-2-(1H-indole-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]-3-[2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 91449493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).