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

C60H76N12O6 — CID 57405520

IUPAC1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[4-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]cyclohexyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NC3CCC(NC(=O)c4cn(-c5cncc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c5)c5ccccc45)CC3)c3ccccc32)c1)C(C)C
InChIInChI=1S/C60H76N12O6/c1-35(2)53(67-55(73)37(5)61-7)59(77)69-25-13-19-49(69)39-27-43(31-63-29-39)71-33-47(45-15-9-11-17-51(45)71)57(75)65-41-21-23-42(24-22-41)66-58(76)48-34-72(52-18-12-10-16-46(48)52)44-28-40(30-64-32-44)50-20-14-26-70(50)60(78)54(36(3)4)68-56(74)38(6)62-8/h9-12,15-18,27-38,41-42,49-50,53-54,61-62H,13-14,19-26H2,1-8H3,(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t37-,38-,41?,42?,49-,50-,53-,54-/m0/s1
InChIKeyLWZZTMLADDPEIW-AONZCKJXSA-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-[4-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]cyclohexyl]indole-3-carboxamide

1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[4-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]cyclohexyl]indole-3-carboxamide (PubChem CID 57405520) 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-[4-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]cyclohexyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[4-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]cyclohexyl]indole-3-carboxamide
PubChem CID57405520
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-[4-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]cyclohexyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NC3CCC(NC(=O)c4cn(-c5cncc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c5)c5ccccc45)CC3)c3ccccc32)c1)C(C)C
InChIInChI=1S/C60H76N12O6/c1-35(2)53(67-55(73)37(5)61-7)59(77)69-25-13-19-49(69)39-27-43(31-63-29-39)71-33-47(45-15-9-11-17-51(45)71)57(75)65-41-21-23-42(24-22-41)66-58(76)48-34-72(52-18-12-10-16-46(48)52)44-28-40(30-64-32-44)50-20-14-26-70(50)60(78)54(36(3)4)68-56(74)38(6)62-8/h9-12,15-18,27-38,41-42,49-50,53-54,61-62H,13-14,19-26H2,1-8H3,(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t37-,38-,41?,42?,49-,50-,53-,54-/m0/s1
InChIKeyLWZZTMLADDPEIW-AONZCKJXSA-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-[4-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]cyclohexyl]indole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[4-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]cyclohexyl]indole-3-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-[4-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]cyclohexyl]indole-3-carboxamide (CID 57405520) is 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[4-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]cyclohexyl]indole-3-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-[4-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]cyclohexyl]indole-3-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-[4-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]cyclohexyl]indole-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NC3CCC(NC(=O)c4cn(-c5cncc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c5)c5ccccc45)CC3)c3ccccc32)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-[4-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]cyclohexyl]indole-3-carboxamide?
The InChIKey is LWZZTMLADDPEIW-AONZCKJXSA-N. The full InChI is InChI=1S/C60H76N12O6/c1-35(2)53(67-55(73)37(5)61-7)59(77)69-25-13-19-49(69)39-27-43(31-63-29-39)71-33-47(45-15-9-11-17-51(45)71)57(75)65-41-21-23-42(24-22-41)66-58(76)48-34-72(52-18-12-10-16-46(48)52)44-28-40(30-64-32-44)50-20-14-26-70(50)60(78)54(36(3)4)68-56(74)38(6)62-8/h9-12,15-18,27-38,41-42,49-50,53-54,61-62H,13-14,19-26H2,1-8H3,(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t37-,38-,41?,42?,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-[4-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]cyclohexyl]indole-3-carboxamide?
1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[4-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]cyclohexyl]indole-3-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-[4-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]cyclohexyl]indole-3-carboxamide is sourced from PubChem (CID 57405520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).