(2S)-N-[5-(diaminomethylideneamino)-1-(1-methylimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C25H36N8O3 — CID 23646598

IUPAC(2S)-N-[5-(diaminomethylideneamino)-1-(1-methylimidazol-2-yl)-1-oxopentan-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)c1nccn1C
InChIInChI=1S/C25H36N8O3/c1-28-19(16-17-8-4-3-5-9-17)24(36)33-14-7-11-20(33)23(35)31-18(10-6-12-30-25(26)27)21(34)22-29-13-15-32(22)2/h3-5,8-9,13,15,18-20,28H,6-7,10-12,14,16H2,1-2H3,(H,31,35)(H4,26,27,30)/t18?,19-,20+/m1/s1
InChIKeyAZDLSQYZJKUEPP-HUSUDBNBSA-N
MW496.62 g/mol
LogP-0.04
Rot. Bonds12

About (2S)-N-[5-(diaminomethylideneamino)-1-(1-methylimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[5-(diaminomethylideneamino)-1-(1-methylimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 23646598) has the molecular formula C25H36N8O3 and a molecular weight of 496.62 g/mol. Its IUPAC name is (2S)-N-[5-(diaminomethylideneamino)-1-(1-methylimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-(diaminomethylideneamino)-1-(1-methylimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID23646598
Molecular FormulaC25H36N8O3
Molecular Weight496.62 g/mol
Exact Mass496.29
IUPAC Name(2S)-N-[5-(diaminomethylideneamino)-1-(1-methylimidazol-2-yl)-1-oxopentan-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)c1nccn1C
InChIInChI=1S/C25H36N8O3/c1-28-19(16-17-8-4-3-5-9-17)24(36)33-14-7-11-20(33)23(35)31-18(10-6-12-30-25(26)27)21(34)22-29-13-15-32(22)2/h3-5,8-9,13,15,18-20,28H,6-7,10-12,14,16H2,1-2H3,(H,31,35)(H4,26,27,30)/t18?,19-,20+/m1/s1
InChIKeyAZDLSQYZJKUEPP-HUSUDBNBSA-N
XLogP-0.04
TPSA160.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(1-methylimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-(diaminomethylideneamino)-1-(1-methylimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 23646598) is (2S)-N-[5-(diaminomethylideneamino)-1-(1-methylimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-(diaminomethylideneamino)-1-(1-methylimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-(diaminomethylideneamino)-1-(1-methylimidazol-2-yl)-1-oxopentan-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)c1nccn1C.
What is the InChIKey of (2S)-N-[5-(diaminomethylideneamino)-1-(1-methylimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is AZDLSQYZJKUEPP-HUSUDBNBSA-N. The full InChI is InChI=1S/C25H36N8O3/c1-28-19(16-17-8-4-3-5-9-17)24(36)33-14-7-11-20(33)23(35)31-18(10-6-12-30-25(26)27)21(34)22-29-13-15-32(22)2/h3-5,8-9,13,15,18-20,28H,6-7,10-12,14,16H2,1-2H3,(H,31,35)(H4,26,27,30)/t18?,19-,20+/m1/s1.
What are the key properties of (2S)-N-[5-(diaminomethylideneamino)-1-(1-methylimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[5-(diaminomethylideneamino)-1-(1-methylimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 496.62 g/mol, XLogP of -0.04, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(diaminomethylideneamino)-1-(1-methylimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23646598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).