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]butyl]indole-3-carboxamide

C58H74N12O6 — CID 57405348

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]butyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCCCNC(=O)c3cn(-c4cncc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c4)c4ccccc34)c3ccccc32)c1)C(C)C
InChIInChI=1S/C58H74N12O6/c1-35(2)51(65-53(71)37(5)59-7)57(75)67-25-15-21-47(67)39-27-41(31-61-29-39)69-33-45(43-17-9-11-19-49(43)69)55(73)63-23-13-14-24-64-56(74)46-34-70(50-20-12-10-18-44(46)50)42-28-40(30-62-32-42)48-22-16-26-68(48)58(76)52(36(3)4)66-54(72)38(6)60-8/h9-12,17-20,27-38,47-48,51-52,59-60H,13-16,21-26H2,1-8H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t37-,38-,47-,48-,51-,52-/m0/s1
InChIKeyHKBXJEBKMHGRCU-GVFRJSSOSA-N
MW1035.31 g/mol
LogP6.13
Rot. Bonds21

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]butyl]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]butyl]indole-3-carboxamide (PubChem CID 57405348) has the molecular formula C58H74N12O6 and a molecular weight of 1035.31 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]butyl]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]butyl]indole-3-carboxamide
PubChem CID57405348
Molecular FormulaC58H74N12O6
Molecular Weight1035.31 g/mol
Exact Mass1034.59
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]butyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCCCNC(=O)c3cn(-c4cncc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c4)c4ccccc34)c3ccccc32)c1)C(C)C
InChIInChI=1S/C58H74N12O6/c1-35(2)51(65-53(71)37(5)59-7)57(75)67-25-15-21-47(67)39-27-41(31-61-29-39)69-33-45(43-17-9-11-19-49(43)69)55(73)63-23-13-14-24-64-56(74)46-34-70(50-20-12-10-18-44(46)50)42-28-40(30-62-32-42)48-22-16-26-68(48)58(76)52(36(3)4)66-54(72)38(6)60-8/h9-12,17-20,27-38,47-48,51-52,59-60H,13-16,21-26H2,1-8H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t37-,38-,47-,48-,51-,52-/m0/s1
InChIKeyHKBXJEBKMHGRCU-GVFRJSSOSA-N
XLogP6.13
TPSA216.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001035.31
LogP ≤ 56.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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]butyl]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-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]butyl]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]butyl]indole-3-carboxamide (CID 57405348) 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]butyl]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]butyl]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]butyl]indole-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCCCNC(=O)c3cn(-c4cncc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c4)c4ccccc34)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]butyl]indole-3-carboxamide?
The InChIKey is HKBXJEBKMHGRCU-GVFRJSSOSA-N. The full InChI is InChI=1S/C58H74N12O6/c1-35(2)51(65-53(71)37(5)59-7)57(75)67-25-15-21-47(67)39-27-41(31-61-29-39)69-33-45(43-17-9-11-19-49(43)69)55(73)63-23-13-14-24-64-56(74)46-34-70(50-20-12-10-18-44(46)50)42-28-40(30-62-32-42)48-22-16-26-68(48)58(76)52(36(3)4)66-54(72)38(6)60-8/h9-12,17-20,27-38,47-48,51-52,59-60H,13-16,21-26H2,1-8H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t37-,38-,47-,48-,51-,52-/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]butyl]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]butyl]indole-3-carboxamide has a molecular weight of 1035.31 g/mol, XLogP of 6.13, 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-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]butyl]indole-3-carboxamide is sourced from PubChem (CID 57405348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).