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

C29H38N8O3 — CID 23646600

IUPAC(2S)-N-[5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-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)c1nc2ccccc2n1C
InChIInChI=1S/C29H38N8O3/c1-32-22(18-19-10-4-3-5-11-19)28(40)37-17-9-15-24(37)27(39)35-21(13-8-16-33-29(30)31)25(38)26-34-20-12-6-7-14-23(20)36(26)2/h3-7,10-12,14,21-22,24,32H,8-9,13,15-18H2,1-2H3,(H,35,39)(H4,30,31,33)/t21?,22-,24+/m1/s1
InChIKeyQMYCSIPHSWKVGL-MKXPUETBSA-N
MW546.68 g/mol
LogP1.12
Rot. Bonds12

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

(2S)-N-[5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 23646600) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is (2S)-N-[5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-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-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID23646600
Molecular FormulaC29H38N8O3
Molecular Weight546.68 g/mol
Exact Mass546.31
IUPAC Name(2S)-N-[5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-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)c1nc2ccccc2n1C
InChIInChI=1S/C29H38N8O3/c1-32-22(18-19-10-4-3-5-11-19)28(40)37-17-9-15-24(37)27(39)35-21(13-8-16-33-29(30)31)25(38)26-34-20-12-6-7-14-23(20)36(26)2/h3-7,10-12,14,21-22,24,32H,8-9,13,15-18H2,1-2H3,(H,35,39)(H4,30,31,33)/t21?,22-,24+/m1/s1
InChIKeyQMYCSIPHSWKVGL-MKXPUETBSA-N
XLogP1.12
TPSA160.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 51.12
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-methylbenzimidazol-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-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 23646600) is (2S)-N-[5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-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-methylbenzimidazol-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-methylbenzimidazol-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)c1nc2ccccc2n1C.
What is the InChIKey of (2S)-N-[5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is QMYCSIPHSWKVGL-MKXPUETBSA-N. The full InChI is InChI=1S/C29H38N8O3/c1-32-22(18-19-10-4-3-5-11-19)28(40)37-17-9-15-24(37)27(39)35-21(13-8-16-33-29(30)31)25(38)26-34-20-12-6-7-14-23(20)36(26)2/h3-7,10-12,14,21-22,24,32H,8-9,13,15-18H2,1-2H3,(H,35,39)(H4,30,31,33)/t21?,22-,24+/m1/s1.
What are the key properties of (2S)-N-[5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 546.68 g/mol, XLogP of 1.12, 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-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23646600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).