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

C56H70N12O6 — CID 57405015

IUPAC1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]ethyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCNC(=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/C56H70N12O6/c1-33(2)49(63-51(69)35(5)57-7)55(73)65-23-13-19-45(65)37-25-39(29-59-27-37)67-31-43(41-15-9-11-17-47(41)67)53(71)61-21-22-62-54(72)44-32-68(48-18-12-10-16-42(44)48)40-26-38(28-60-30-40)46-20-14-24-66(46)56(74)50(34(3)4)64-52(70)36(6)58-8/h9-12,15-18,25-36,45-46,49-50,57-58H,13-14,19-24H2,1-8H3,(H,61,71)(H,62,72)(H,63,69)(H,64,70)/t35-,36-,45-,46-,49-,50-/m0/s1
InChIKeyRJCNBSRMXDEYQJ-JKJTVZAKSA-N
MW1007.25 g/mol
LogP5.35
Rot. Bonds19

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

1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]ethyl]indole-3-carboxamide (PubChem CID 57405015) has the molecular formula C56H70N12O6 and a molecular weight of 1007.25 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-[2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]ethyl]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-[2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]ethyl]indole-3-carboxamide
PubChem CID57405015
Molecular FormulaC56H70N12O6
Molecular Weight1007.25 g/mol
Exact Mass1006.55
IUPAC Name1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]ethyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCNC(=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/C56H70N12O6/c1-33(2)49(63-51(69)35(5)57-7)55(73)65-23-13-19-45(65)37-25-39(29-59-27-37)67-31-43(41-15-9-11-17-47(41)67)53(71)61-21-22-62-54(72)44-32-68(48-18-12-10-16-42(44)48)40-26-38(28-60-30-40)46-20-14-24-66(46)56(74)50(34(3)4)64-52(70)36(6)58-8/h9-12,15-18,25-36,45-46,49-50,57-58H,13-14,19-24H2,1-8H3,(H,61,71)(H,62,72)(H,63,69)(H,64,70)/t35-,36-,45-,46-,49-,50-/m0/s1
InChIKeyRJCNBSRMXDEYQJ-JKJTVZAKSA-N
XLogP5.35
TPSA216.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001007.25
LogP ≤ 55.35
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-[2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]ethyl]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-[2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]ethyl]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-[2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]ethyl]indole-3-carboxamide (CID 57405015) is 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]ethyl]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-[2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]ethyl]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-[2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]ethyl]indole-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCNC(=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-[2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]ethyl]indole-3-carboxamide?
The InChIKey is RJCNBSRMXDEYQJ-JKJTVZAKSA-N. The full InChI is InChI=1S/C56H70N12O6/c1-33(2)49(63-51(69)35(5)57-7)55(73)65-23-13-19-45(65)37-25-39(29-59-27-37)67-31-43(41-15-9-11-17-47(41)67)53(71)61-21-22-62-54(72)44-32-68(48-18-12-10-16-42(44)48)40-26-38(28-60-30-40)46-20-14-24-66(46)56(74)50(34(3)4)64-52(70)36(6)58-8/h9-12,15-18,25-36,45-46,49-50,57-58H,13-14,19-24H2,1-8H3,(H,61,71)(H,62,72)(H,63,69)(H,64,70)/t35-,36-,45-,46-,49-,50-/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-[2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]ethyl]indole-3-carboxamide?
1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]ethyl]indole-3-carboxamide has a molecular weight of 1007.25 g/mol, XLogP of 5.35, 19 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-[2-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]ethyl]indole-3-carboxamide is sourced from PubChem (CID 57405015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).