(3S)-4-(benzylamino)-3-[[(2R)-1-[4-(diaminomethylideneamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C21H30N6O5 — CID 16739275

IUPAC(3S)-4-(benzylamino)-3-[[(2R)-1-[4-(diaminomethylideneamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESNC(N)=NCCCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1
InChIInChI=1S/C21H30N6O5/c22-21(23)24-10-4-9-17(28)27-11-5-8-16(27)20(32)26-15(12-18(29)30)19(31)25-13-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2,(H,25,31)(H,26,32)(H,29,30)(H4,22,23,24)/t15-,16+/m0/s1
InChIKeyJTVISWUXVOHMNE-JKSUJKDBSA-N
MW446.51 g/mol
LogP-0.69
Rot. Bonds11

About (3S)-4-(benzylamino)-3-[[(2R)-1-[4-(diaminomethylideneamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-4-(benzylamino)-3-[[(2R)-1-[4-(diaminomethylideneamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 16739275) has the molecular formula C21H30N6O5 and a molecular weight of 446.51 g/mol. Its IUPAC name is (3S)-4-(benzylamino)-3-[[(2R)-1-[4-(diaminomethylideneamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(benzylamino)-3-[[(2R)-1-[4-(diaminomethylideneamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID16739275
Molecular FormulaC21H30N6O5
Molecular Weight446.51 g/mol
Exact Mass446.23
IUPAC Name(3S)-4-(benzylamino)-3-[[(2R)-1-[4-(diaminomethylideneamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESNC(N)=NCCCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1
InChIInChI=1S/C21H30N6O5/c22-21(23)24-10-4-9-17(28)27-11-5-8-16(27)20(32)26-15(12-18(29)30)19(31)25-13-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2,(H,25,31)(H,26,32)(H,29,30)(H4,22,23,24)/t15-,16+/m0/s1
InChIKeyJTVISWUXVOHMNE-JKSUJKDBSA-N
XLogP-0.69
TPSA180.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 5-0.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

Analyze (3S)-4-(benzylamino)-3-[[(2R)-1-[4-(diaminomethylideneamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(benzylamino)-3-[[(2R)-1-[4-(diaminomethylideneamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(benzylamino)-3-[[(2R)-1-[4-(diaminomethylideneamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 16739275) is (3S)-4-(benzylamino)-3-[[(2R)-1-[4-(diaminomethylideneamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(benzylamino)-3-[[(2R)-1-[4-(diaminomethylideneamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(benzylamino)-3-[[(2R)-1-[4-(diaminomethylideneamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is NC(N)=NCCCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1.
What is the InChIKey of (3S)-4-(benzylamino)-3-[[(2R)-1-[4-(diaminomethylideneamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is JTVISWUXVOHMNE-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H30N6O5/c22-21(23)24-10-4-9-17(28)27-11-5-8-16(27)20(32)26-15(12-18(29)30)19(31)25-13-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2,(H,25,31)(H,26,32)(H,29,30)(H4,22,23,24)/t15-,16+/m0/s1.
What are the key properties of (3S)-4-(benzylamino)-3-[[(2R)-1-[4-(diaminomethylideneamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-4-(benzylamino)-3-[[(2R)-1-[4-(diaminomethylideneamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 446.51 g/mol, XLogP of -0.69, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(benzylamino)-3-[[(2R)-1-[4-(diaminomethylideneamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 16739275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).