(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[1-[3-[ethyl-(methyldiazenyl)amino]propyl]triazol-4-yl]methyl]pyrrolidine-2-carboxamide

C24H44N10O3 — CID 71058346

IUPAC(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[1-[3-[ethyl-(methyldiazenyl)amino]propyl]triazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCCN(CCCn1cc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)nn1)/N=N/C
InChIInChI=1S/C24H44N10O3/c1-8-32(30-26-7)12-10-13-33-16-18(29-31-33)15-27-22(36)19-11-9-14-34(19)23(37)20(24(3,4)5)28-21(35)17(2)25-6/h16-17,19-20,25H,8-15H2,1-7H3,(H,27,36)(H,28,35)/b30-26+/t17-,19+,20+/m0/s1
InChIKeyBYAULVJZHYHBRT-XTCXOOBGSA-N
MW520.68 g/mol
LogP0.73
Rot. Bonds13

About (2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[1-[3-[ethyl-(methyldiazenyl)amino]propyl]triazol-4-yl]methyl]pyrrolidine-2-carboxamide

(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[1-[3-[ethyl-(methyldiazenyl)amino]propyl]triazol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 71058346) has the molecular formula C24H44N10O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is (2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[1-[3-[ethyl-(methyldiazenyl)amino]propyl]triazol-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[1-[3-[ethyl-(methyldiazenyl)amino]propyl]triazol-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID71058346
Molecular FormulaC24H44N10O3
Molecular Weight520.68 g/mol
Exact Mass520.36
IUPAC Name(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[1-[3-[ethyl-(methyldiazenyl)amino]propyl]triazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCCN(CCCn1cc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)nn1)/N=N/C
InChIInChI=1S/C24H44N10O3/c1-8-32(30-26-7)12-10-13-33-16-18(29-31-33)15-27-22(36)19-11-9-14-34(19)23(37)20(24(3,4)5)28-21(35)17(2)25-6/h16-17,19-20,25H,8-15H2,1-7H3,(H,27,36)(H,28,35)/b30-26+/t17-,19+,20+/m0/s1
InChIKeyBYAULVJZHYHBRT-XTCXOOBGSA-N
XLogP0.73
TPSA149.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[1-[3-[ethyl-(methyldiazenyl)amino]propyl]triazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[1-[3-[ethyl-(methyldiazenyl)amino]propyl]triazol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 71058346) is (2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[1-[3-[ethyl-(methyldiazenyl)amino]propyl]triazol-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[1-[3-[ethyl-(methyldiazenyl)amino]propyl]triazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[1-[3-[ethyl-(methyldiazenyl)amino]propyl]triazol-4-yl]methyl]pyrrolidine-2-carboxamide is CCN(CCCn1cc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)nn1)/N=N/C.
What is the InChIKey of (2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[1-[3-[ethyl-(methyldiazenyl)amino]propyl]triazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is BYAULVJZHYHBRT-XTCXOOBGSA-N. The full InChI is InChI=1S/C24H44N10O3/c1-8-32(30-26-7)12-10-13-33-16-18(29-31-33)15-27-22(36)19-11-9-14-34(19)23(37)20(24(3,4)5)28-21(35)17(2)25-6/h16-17,19-20,25H,8-15H2,1-7H3,(H,27,36)(H,28,35)/b30-26+/t17-,19+,20+/m0/s1.
What are the key properties of (2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[1-[3-[ethyl-(methyldiazenyl)amino]propyl]triazol-4-yl]methyl]pyrrolidine-2-carboxamide?
(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[1-[3-[ethyl-(methyldiazenyl)amino]propyl]triazol-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 520.68 g/mol, XLogP of 0.73, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[1-[3-[ethyl-(methyldiazenyl)amino]propyl]triazol-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71058346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).