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

C28H36N8O3 — CID 23646599

IUPAC(2S)-N-[1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-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)c1nc2ccccc2[nH]1
InChIInChI=1S/C28H36N8O3/c1-31-22(17-18-9-3-2-4-10-18)27(39)36-16-8-14-23(36)26(38)35-21(13-7-15-32-28(29)30)24(37)25-33-19-11-5-6-12-20(19)34-25/h2-6,9-12,21-23,31H,7-8,13-17H2,1H3,(H,33,34)(H,35,38)(H4,29,30,32)/t21?,22-,23+/m1/s1
InChIKeyDPKBODMBRLVNFI-NRSZHQCHSA-N
MW532.65 g/mol
LogP1.11
Rot. Bonds12

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

(2S)-N-[1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 23646599) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is (2S)-N-[1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID23646599
Molecular FormulaC28H36N8O3
Molecular Weight532.65 g/mol
Exact Mass532.29
IUPAC Name(2S)-N-[1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-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)c1nc2ccccc2[nH]1
InChIInChI=1S/C28H36N8O3/c1-31-22(17-18-9-3-2-4-10-18)27(39)36-16-8-14-23(36)26(38)35-21(13-7-15-32-28(29)30)24(37)25-33-19-11-5-6-12-20(19)34-25/h2-6,9-12,21-23,31H,7-8,13-17H2,1H3,(H,33,34)(H,35,38)(H4,29,30,32)/t21?,22-,23+/m1/s1
InChIKeyDPKBODMBRLVNFI-NRSZHQCHSA-N
XLogP1.11
TPSA171.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 51.11
H-Bond Donors ≤ 55
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-[1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 23646599) is (2S)-N-[1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-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)c1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-N-[1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is DPKBODMBRLVNFI-NRSZHQCHSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-31-22(17-18-9-3-2-4-10-18)27(39)36-16-8-14-23(36)26(38)35-21(13-7-15-32-28(29)30)24(37)25-33-19-11-5-6-12-20(19)34-25/h2-6,9-12,21-23,31H,7-8,13-17H2,1H3,(H,33,34)(H,35,38)(H4,29,30,32)/t21?,22-,23+/m1/s1.
What are the key properties of (2S)-N-[1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 1.11, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23646599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).