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

C68H78N12O6 — CID 57405016

IUPAC1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]methyl]phenyl]phenyl]methyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCc3ccc(-c4ccc(CNC(=O)c5cn(-c6cncc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c6)c6ccccc56)cc4)cc3)c3ccccc32)c1)C(C)C
InChIInChI=1S/C68H78N12O6/c1-41(2)61(75-63(81)43(5)69-7)67(85)77-29-13-19-57(77)49-31-51(37-71-35-49)79-39-55(53-15-9-11-17-59(53)79)65(83)73-33-45-21-25-47(26-22-45)48-27-23-46(24-28-48)34-74-66(84)56-40-80(60-18-12-10-16-54(56)60)52-32-50(36-72-38-52)58-20-14-30-78(58)68(86)62(42(3)4)76-64(82)44(6)70-8/h9-12,15-18,21-28,31-32,35-44,57-58,61-62,69-70H,13-14,19-20,29-30,33-34H2,1-8H3,(H,73,83)(H,74,84)(H,75,81)(H,76,82)/t43-,44-,57-,58-,61-,62-/m0/s1
InChIKeySHYJWNUDSIEHFN-GZDGZJCESA-N
MW1159.45 g/mol
LogP8.72
Rot. Bonds21

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

1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]methyl]phenyl]phenyl]methyl]indole-3-carboxamide (PubChem CID 57405016) has the molecular formula C68H78N12O6 and a molecular weight of 1159.45 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-[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]methyl]phenyl]phenyl]methyl]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-[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]methyl]phenyl]phenyl]methyl]indole-3-carboxamide
PubChem CID57405016
Molecular FormulaC68H78N12O6
Molecular Weight1159.45 g/mol
Exact Mass1158.62
IUPAC Name1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]methyl]phenyl]phenyl]methyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCc3ccc(-c4ccc(CNC(=O)c5cn(-c6cncc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c6)c6ccccc56)cc4)cc3)c3ccccc32)c1)C(C)C
InChIInChI=1S/C68H78N12O6/c1-41(2)61(75-63(81)43(5)69-7)67(85)77-29-13-19-57(77)49-31-51(37-71-35-49)79-39-55(53-15-9-11-17-59(53)79)65(83)73-33-45-21-25-47(26-22-45)48-27-23-46(24-28-48)34-74-66(84)56-40-80(60-18-12-10-16-54(56)60)52-32-50(36-72-38-52)58-20-14-30-78(58)68(86)62(42(3)4)76-64(82)44(6)70-8/h9-12,15-18,21-28,31-32,35-44,57-58,61-62,69-70H,13-14,19-20,29-30,33-34H2,1-8H3,(H,73,83)(H,74,84)(H,75,81)(H,76,82)/t43-,44-,57-,58-,61-,62-/m0/s1
InChIKeySHYJWNUDSIEHFN-GZDGZJCESA-N
XLogP8.72
TPSA216.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001159.45
LogP ≤ 58.72
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-[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]methyl]phenyl]phenyl]methyl]indole-3-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-[[4-[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]methyl]phenyl]phenyl]methyl]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-[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]methyl]phenyl]phenyl]methyl]indole-3-carboxamide (CID 57405016) is 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]methyl]phenyl]phenyl]methyl]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-[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]methyl]phenyl]phenyl]methyl]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-[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]methyl]phenyl]phenyl]methyl]indole-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCc3ccc(-c4ccc(CNC(=O)c5cn(-c6cncc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c6)c6ccccc56)cc4)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-[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]methyl]phenyl]phenyl]methyl]indole-3-carboxamide?
The InChIKey is SHYJWNUDSIEHFN-GZDGZJCESA-N. The full InChI is InChI=1S/C68H78N12O6/c1-41(2)61(75-63(81)43(5)69-7)67(85)77-29-13-19-57(77)49-31-51(37-71-35-49)79-39-55(53-15-9-11-17-59(53)79)65(83)73-33-45-21-25-47(26-22-45)48-27-23-46(24-28-48)34-74-66(84)56-40-80(60-18-12-10-16-54(56)60)52-32-50(36-72-38-52)58-20-14-30-78(58)68(86)62(42(3)4)76-64(82)44(6)70-8/h9-12,15-18,21-28,31-32,35-44,57-58,61-62,69-70H,13-14,19-20,29-30,33-34H2,1-8H3,(H,73,83)(H,74,84)(H,75,81)(H,76,82)/t43-,44-,57-,58-,61-,62-/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-[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]methyl]phenyl]phenyl]methyl]indole-3-carboxamide?
1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]methyl]phenyl]phenyl]methyl]indole-3-carboxamide has a molecular weight of 1159.45 g/mol, XLogP of 8.72, 21 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-[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]methyl]phenyl]phenyl]methyl]indole-3-carboxamide is sourced from PubChem (CID 57405016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).