(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-pyridin-2-ylpentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C26H35N7O3 — CID 23646597

IUPAC(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-pyridin-2-ylpentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1ccccn1
InChIInChI=1S/C26H35N7O3/c1-29-21(17-18-9-3-2-4-10-18)25(36)33-16-8-13-22(33)24(35)32-20(12-7-15-31-26(27)28)23(34)19-11-5-6-14-30-19/h2-6,9-11,14,20-22,29H,7-8,12-13,15-17H2,1H3,(H,32,35)(H4,27,28,31)/t20?,21-,22+/m1/s1
InChIKeyMUPVIGHETAMQEU-PDQYLBCOSA-N
MW493.61 g/mol
LogP0.62
Rot. Bonds12

About (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-pyridin-2-ylpentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-pyridin-2-ylpentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 23646597) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-pyridin-2-ylpentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-pyridin-2-ylpentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID23646597
Molecular FormulaC26H35N7O3
Molecular Weight493.61 g/mol
Exact Mass493.28
IUPAC Name(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-pyridin-2-ylpentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1ccccn1
InChIInChI=1S/C26H35N7O3/c1-29-21(17-18-9-3-2-4-10-18)25(36)33-16-8-13-22(33)24(35)32-20(12-7-15-31-26(27)28)23(34)19-11-5-6-14-30-19/h2-6,9-11,14,20-22,29H,7-8,12-13,15-17H2,1H3,(H,32,35)(H4,27,28,31)/t20?,21-,22+/m1/s1
InChIKeyMUPVIGHETAMQEU-PDQYLBCOSA-N
XLogP0.62
TPSA155.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-pyridin-2-ylpentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-pyridin-2-ylpentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 23646597) is (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-pyridin-2-ylpentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-pyridin-2-ylpentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-pyridin-2-ylpentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1ccccn1.
What is the InChIKey of (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-pyridin-2-ylpentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MUPVIGHETAMQEU-PDQYLBCOSA-N. The full InChI is InChI=1S/C26H35N7O3/c1-29-21(17-18-9-3-2-4-10-18)25(36)33-16-8-13-22(33)24(35)32-20(12-7-15-31-26(27)28)23(34)19-11-5-6-14-30-19/h2-6,9-11,14,20-22,29H,7-8,12-13,15-17H2,1H3,(H,32,35)(H4,27,28,31)/t20?,21-,22+/m1/s1.
What are the key properties of (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-pyridin-2-ylpentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-pyridin-2-ylpentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 0.62, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-pyridin-2-ylpentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23646597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).