1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide

C74H82N10O10 — CID 24860334

IUPAC1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide
SMILESCOc1cccc(CCNC(=O)CN(CC(=O)NC2CCCc3ccccc32)C(=O)Cn2c(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)c3cc4ccccc4n3CC(=O)N(CC(=O)NCCc3cccc(OC)c3)CC(=O)NC3CCCc4ccccc43)cc3ccccc32)c1
InChIInChI=1S/C74H82N10O10/c1-93-55-25-13-17-49(39-55)35-37-75-67(85)43-81(45-69(87)77-59-31-15-23-51-19-3-7-27-57(51)59)71(89)47-83-63-33-11-5-21-53(63)41-65(83)73(91)79-61-29-9-10-30-62(61)80-74(92)66-42-54-22-6-12-34-64(54)84(66)48-72(90)82(44-68(86)76-38-36-50-18-14-26-56(40-50)94-2)46-70(88)78-60-32-16-24-52-20-4-8-28-58(52)60/h3-8,11-14,17-22,25-28,33-34,39-42,59-62H,9-10,15-16,23-24,29-32,35-38,43-48H2,1-2H3,(H,75,85)(H,76,86)(H,77,87)(H,78,88)(H,79,91)(H,80,92)/t59?,60?,61-,62-/m0/s1
InChIKeyRTRSXUBINBYSBH-HIOJUVKOSA-N
MW1271.53 g/mol
LogP7.85
Rot. Bonds26

About 1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide

1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide (PubChem CID 24860334) has the molecular formula C74H82N10O10 and a molecular weight of 1271.53 g/mol. Its IUPAC name is 1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide
PubChem CID24860334
Molecular FormulaC74H82N10O10
Molecular Weight1271.53 g/mol
Exact Mass1270.62
IUPAC Name1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide
SMILESCOc1cccc(CCNC(=O)CN(CC(=O)NC2CCCc3ccccc32)C(=O)Cn2c(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)c3cc4ccccc4n3CC(=O)N(CC(=O)NCCc3cccc(OC)c3)CC(=O)NC3CCCc4ccccc43)cc3ccccc32)c1
InChIInChI=1S/C74H82N10O10/c1-93-55-25-13-17-49(39-55)35-37-75-67(85)43-81(45-69(87)77-59-31-15-23-51-19-3-7-27-57(51)59)71(89)47-83-63-33-11-5-21-53(63)41-65(83)73(91)79-61-29-9-10-30-62(61)80-74(92)66-42-54-22-6-12-34-64(54)84(66)48-72(90)82(44-68(86)76-38-36-50-18-14-26-56(40-50)94-2)46-70(88)78-60-32-16-24-52-20-4-8-28-58(52)60/h3-8,11-14,17-22,25-28,33-34,39-42,59-62H,9-10,15-16,23-24,29-32,35-38,43-48H2,1-2H3,(H,75,85)(H,76,86)(H,77,87)(H,78,88)(H,79,91)(H,80,92)/t59?,60?,61-,62-/m0/s1
InChIKeyRTRSXUBINBYSBH-HIOJUVKOSA-N
XLogP7.85
TPSA243.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001271.53
LogP ≤ 57.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)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-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide?
The IUPAC name of 1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide (CID 24860334) is 1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide.
What is the SMILES notation for 1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide?
The canonical SMILES for 1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide is COc1cccc(CCNC(=O)CN(CC(=O)NC2CCCc3ccccc32)C(=O)Cn2c(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)c3cc4ccccc4n3CC(=O)N(CC(=O)NCCc3cccc(OC)c3)CC(=O)NC3CCCc4ccccc43)cc3ccccc32)c1.
What is the InChIKey of 1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide?
The InChIKey is RTRSXUBINBYSBH-HIOJUVKOSA-N. The full InChI is InChI=1S/C74H82N10O10/c1-93-55-25-13-17-49(39-55)35-37-75-67(85)43-81(45-69(87)77-59-31-15-23-51-19-3-7-27-57(51)59)71(89)47-83-63-33-11-5-21-53(63)41-65(83)73(91)79-61-29-9-10-30-62(61)80-74(92)66-42-54-22-6-12-34-64(54)84(66)48-72(90)82(44-68(86)76-38-36-50-18-14-26-56(40-50)94-2)46-70(88)78-60-32-16-24-52-20-4-8-28-58(52)60/h3-8,11-14,17-22,25-28,33-34,39-42,59-62H,9-10,15-16,23-24,29-32,35-38,43-48H2,1-2H3,(H,75,85)(H,76,86)(H,77,87)(H,78,88)(H,79,91)(H,80,92)/t59?,60?,61-,62-/m0/s1.
What are the key properties of 1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide?
1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide has a molecular weight of 1271.53 g/mol, XLogP of 7.85, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide is sourced from PubChem (CID 24860334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).