1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[(1S,2S)-2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]cyclohexyl]indole-4-carboxamide

C60H76N12O6 — CID 88537544

IUPAC1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[(1S,2S)-2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]cyclohexyl]indole-4-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3c(C(=O)N[C@H]4CCCC[C@@H]4NC(=O)c4cccc5c4ccn5-c4cncc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c4)cccc32)c1)C(C)C
InChIInChI=1S/C60H76N12O6/c1-35(2)53(67-55(73)37(5)61-7)59(77)71-25-13-21-49(71)39-29-41(33-63-31-39)69-27-23-43-45(15-11-19-51(43)69)57(75)65-47-17-9-10-18-48(47)66-58(76)46-16-12-20-52-44(46)24-28-70(52)42-30-40(32-64-34-42)50-22-14-26-72(50)60(78)54(36(3)4)68-56(74)38(6)62-8/h11-12,15-16,19-20,23-24,27-38,47-50,53-54,61-62H,9-10,13-14,17-18,21-22,25-26H2,1-8H3,(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t37-,38-,47-,48-,49-,50-,53-,54-/m0/s1
InChIKeyXEDUKADCIRDVMT-GKUCTVLUSA-N
MW1061.35 g/mol
LogP6.66
Rot. Bonds18

About 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[(1S,2S)-2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]cyclohexyl]indole-4-carboxamide

1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[(1S,2S)-2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]cyclohexyl]indole-4-carboxamide (PubChem CID 88537544) has the molecular formula C60H76N12O6 and a molecular weight of 1061.35 g/mol. Its IUPAC name is 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[(1S,2S)-2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]cyclohexyl]indole-4-carboxamide.

Molecular Properties

Compound Name1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[(1S,2S)-2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]cyclohexyl]indole-4-carboxamide
PubChem CID88537544
Molecular FormulaC60H76N12O6
Molecular Weight1061.35 g/mol
Exact Mass1060.60
IUPAC Name1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[(1S,2S)-2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]cyclohexyl]indole-4-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3c(C(=O)N[C@H]4CCCC[C@@H]4NC(=O)c4cccc5c4ccn5-c4cncc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c4)cccc32)c1)C(C)C
InChIInChI=1S/C60H76N12O6/c1-35(2)53(67-55(73)37(5)61-7)59(77)71-25-13-21-49(71)39-29-41(33-63-31-39)69-27-23-43-45(15-11-19-51(43)69)57(75)65-47-17-9-10-18-48(47)66-58(76)46-16-12-20-52-44(46)24-28-70(52)42-30-40(32-64-34-42)50-22-14-26-72(50)60(78)54(36(3)4)68-56(74)38(6)62-8/h11-12,15-16,19-20,23-24,27-38,47-50,53-54,61-62H,9-10,13-14,17-18,21-22,25-26H2,1-8H3,(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t37-,38-,47-,48-,49-,50-,53-,54-/m0/s1
InChIKeyXEDUKADCIRDVMT-GKUCTVLUSA-N
XLogP6.66
TPSA216.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001061.35
LogP ≤ 56.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[(1S,2S)-2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]cyclohexyl]indole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[(1S,2S)-2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]cyclohexyl]indole-4-carboxamide?
The IUPAC name of 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[(1S,2S)-2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]cyclohexyl]indole-4-carboxamide (CID 88537544) is 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[(1S,2S)-2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]cyclohexyl]indole-4-carboxamide.
What is the SMILES notation for 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[(1S,2S)-2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]cyclohexyl]indole-4-carboxamide?
The canonical SMILES for 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[(1S,2S)-2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]cyclohexyl]indole-4-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3c(C(=O)N[C@H]4CCCC[C@@H]4NC(=O)c4cccc5c4ccn5-c4cncc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c4)cccc32)c1)C(C)C.
What is the InChIKey of 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[(1S,2S)-2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]cyclohexyl]indole-4-carboxamide?
The InChIKey is XEDUKADCIRDVMT-GKUCTVLUSA-N. The full InChI is InChI=1S/C60H76N12O6/c1-35(2)53(67-55(73)37(5)61-7)59(77)71-25-13-21-49(71)39-29-41(33-63-31-39)69-27-23-43-45(15-11-19-51(43)69)57(75)65-47-17-9-10-18-48(47)66-58(76)46-16-12-20-52-44(46)24-28-70(52)42-30-40(32-64-34-42)50-22-14-26-72(50)60(78)54(36(3)4)68-56(74)38(6)62-8/h11-12,15-16,19-20,23-24,27-38,47-50,53-54,61-62H,9-10,13-14,17-18,21-22,25-26H2,1-8H3,(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t37-,38-,47-,48-,49-,50-,53-,54-/m0/s1.
What are the key properties of 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[(1S,2S)-2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]cyclohexyl]indole-4-carboxamide?
1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[(1S,2S)-2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]cyclohexyl]indole-4-carboxamide has a molecular weight of 1061.35 g/mol, XLogP of 6.66, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[(1S,2S)-2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]cyclohexyl]indole-4-carboxamide is sourced from PubChem (CID 88537544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).