1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide

C72H78N10O10 — CID 24860333

IUPAC1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide
SMILESCOc1ccc(CCNC(=O)CN(CC(=O)NC2CC2c2ccccc2)C(=O)Cn2c(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)c3cc4ccccc4n3CC(=O)N(CC(=O)NCCc3ccc(OC)cc3)CC(=O)NC3CC3c3ccccc3)cc3ccccc32)cc1
InChIInChI=1S/C72H78N10O10/c1-91-53-29-25-47(26-30-53)33-35-73-65(83)41-79(43-67(85)75-59-39-55(59)49-15-5-3-6-16-49)69(87)45-81-61-23-13-9-19-51(61)37-63(81)71(89)77-57-21-11-12-22-58(57)78-72(90)64-38-52-20-10-14-24-62(52)82(64)46-70(88)80(42-66(84)74-36-34-48-27-31-54(92-2)32-28-48)44-68(86)76-60-40-56(60)50-17-7-4-8-18-50/h3-10,13-20,23-32,37-38,55-60H,11-12,21-22,33-36,39-46H2,1-2H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,77,89)(H,78,90)/t55?,56?,57-,58-,59?,60?/m0/s1
InChIKeyYTEIZMXKEXGRIQ-CHPIPRIRSA-N
MW1243.48 g/mol
LogP6.80
Rot. Bonds28

About 1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide

1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide (PubChem CID 24860333) has the molecular formula C72H78N10O10 and a molecular weight of 1243.48 g/mol. Its IUPAC name is 1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide
PubChem CID24860333
Molecular FormulaC72H78N10O10
Molecular Weight1243.48 g/mol
Exact Mass1242.59
IUPAC Name1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide
SMILESCOc1ccc(CCNC(=O)CN(CC(=O)NC2CC2c2ccccc2)C(=O)Cn2c(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)c3cc4ccccc4n3CC(=O)N(CC(=O)NCCc3ccc(OC)cc3)CC(=O)NC3CC3c3ccccc3)cc3ccccc32)cc1
InChIInChI=1S/C72H78N10O10/c1-91-53-29-25-47(26-30-53)33-35-73-65(83)41-79(43-67(85)75-59-39-55(59)49-15-5-3-6-16-49)69(87)45-81-61-23-13-9-19-51(61)37-63(81)71(89)77-57-21-11-12-22-58(57)78-72(90)64-38-52-20-10-14-24-62(52)82(64)46-70(88)80(42-66(84)74-36-34-48-27-31-54(92-2)32-28-48)44-68(86)76-60-40-56(60)50-17-7-4-8-18-50/h3-10,13-20,23-32,37-38,55-60H,11-12,21-22,33-36,39-46H2,1-2H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,77,89)(H,78,90)/t55?,56?,57-,58-,59?,60?/m0/s1
InChIKeyYTEIZMXKEXGRIQ-CHPIPRIRSA-N
XLogP6.80
TPSA243.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001243.48
LogP ≤ 56.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide?
The IUPAC name of 1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide (CID 24860333) is 1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide.
What is the SMILES notation for 1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide?
The canonical SMILES for 1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide is COc1ccc(CCNC(=O)CN(CC(=O)NC2CC2c2ccccc2)C(=O)Cn2c(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)c3cc4ccccc4n3CC(=O)N(CC(=O)NCCc3ccc(OC)cc3)CC(=O)NC3CC3c3ccccc3)cc3ccccc32)cc1.
What is the InChIKey of 1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide?
The InChIKey is YTEIZMXKEXGRIQ-CHPIPRIRSA-N. The full InChI is InChI=1S/C72H78N10O10/c1-91-53-29-25-47(26-30-53)33-35-73-65(83)41-79(43-67(85)75-59-39-55(59)49-15-5-3-6-16-49)69(87)45-81-61-23-13-9-19-51(61)37-63(81)71(89)77-57-21-11-12-22-58(57)78-72(90)64-38-52-20-10-14-24-62(52)82(64)46-70(88)80(42-66(84)74-36-34-48-27-31-54(92-2)32-28-48)44-68(86)76-60-40-56(60)50-17-7-4-8-18-50/h3-10,13-20,23-32,37-38,55-60H,11-12,21-22,33-36,39-46H2,1-2H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,77,89)(H,78,90)/t55?,56?,57-,58-,59?,60?/m0/s1.
What are the key properties of 1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide?
1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide has a molecular weight of 1243.48 g/mol, XLogP of 6.80, 28 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide is sourced from PubChem (CID 24860333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).