(2S)-1-[(2S)-2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide

C23H40N6O3 — CID 174010471

IUPAC(2S)-1-[(2S)-2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide
SMILESCCC(=O)C(CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N(N)/C=C(\N)C1CC1)C(C)(C)C)=C(C)N
InChIInChI=1S/C23H40N6O3/c1-6-19(30)16(14(2)24)12-27-21(31)18-8-7-11-28(18)22(32)20(23(3,4)5)29(26)13-17(25)15-9-10-15/h13,15,18,20H,6-12,24-26H2,1-5H3,(H,27,31)/b16-14?,17-13-/t18-,20+/m0/s1
InChIKeyZHNGMOYRBYUXLG-DDLKNBQKSA-N
MW448.61 g/mol
LogP1.11
Rot. Bonds9

About (2S)-1-[(2S)-2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide (PubChem CID 174010471) has the molecular formula C23H40N6O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide
PubChem CID174010471
Molecular FormulaC23H40N6O3
Molecular Weight448.61 g/mol
Exact Mass448.32
IUPAC Name(2S)-1-[(2S)-2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide
SMILESCCC(=O)C(CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N(N)/C=C(\N)C1CC1)C(C)(C)C)=C(C)N
InChIInChI=1S/C23H40N6O3/c1-6-19(30)16(14(2)24)12-27-21(31)18-8-7-11-28(18)22(32)20(23(3,4)5)29(26)13-17(25)15-9-10-15/h13,15,18,20H,6-12,24-26H2,1-5H3,(H,27,31)/b16-14?,17-13-/t18-,20+/m0/s1
InChIKeyZHNGMOYRBYUXLG-DDLKNBQKSA-N
XLogP1.11
TPSA147.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide 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 (2S)-1-[(2S)-2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide (CID 174010471) is (2S)-1-[(2S)-2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide is CCC(=O)C(CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N(N)/C=C(\N)C1CC1)C(C)(C)C)=C(C)N.
What is the InChIKey of (2S)-1-[(2S)-2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide?
The InChIKey is ZHNGMOYRBYUXLG-DDLKNBQKSA-N. The full InChI is InChI=1S/C23H40N6O3/c1-6-19(30)16(14(2)24)12-27-21(31)18-8-7-11-28(18)22(32)20(23(3,4)5)29(26)13-17(25)15-9-10-15/h13,15,18,20H,6-12,24-26H2,1-5H3,(H,27,31)/b16-14?,17-13-/t18-,20+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide has a molecular weight of 448.61 g/mol, XLogP of 1.11, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(1-aminoethylidene)-3-oxopentyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174010471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).