(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide

C26H38N4O4 — CID 123467758

IUPAC(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)NC(C)Cc1ccccc1
InChIInChI=1S/C26H38N4O4/c1-18(2)23(29(5)24(32)16-27-17-31)14-19(3)26(34)30-13-9-12-22(30)25(33)28-20(4)15-21-10-7-6-8-11-21/h6-8,10-11,14,17-18,20,22-23H,9,12-13,15-16H2,1-5H3,(H,27,31)(H,28,33)/t20?,22-,23+/m0/s1
InChIKeyYRTCVCOFIQPEOI-XGELLPRESA-N
MW470.61 g/mol
LogP1.90
Rot. Bonds11

About (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide

(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 123467758) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide
PubChem CID123467758
Molecular FormulaC26H38N4O4
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC Name(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)NC(C)Cc1ccccc1
InChIInChI=1S/C26H38N4O4/c1-18(2)23(29(5)24(32)16-27-17-31)14-19(3)26(34)30-13-9-12-22(30)25(33)28-20(4)15-21-10-7-6-8-11-21/h6-8,10-11,14,17-18,20,22-23H,9,12-13,15-16H2,1-5H3,(H,27,31)(H,28,33)/t20?,22-,23+/m0/s1
InChIKeyYRTCVCOFIQPEOI-XGELLPRESA-N
XLogP1.90
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)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-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide (CID 123467758) is (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide is CC(=C[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)NC(C)Cc1ccccc1.
What is the InChIKey of (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is YRTCVCOFIQPEOI-XGELLPRESA-N. The full InChI is InChI=1S/C26H38N4O4/c1-18(2)23(29(5)24(32)16-27-17-31)14-19(3)26(34)30-13-9-12-22(30)25(33)28-20(4)15-21-10-7-6-8-11-21/h6-8,10-11,14,17-18,20,22-23H,9,12-13,15-16H2,1-5H3,(H,27,31)(H,28,33)/t20?,22-,23+/m0/s1.
What are the key properties of (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 470.61 g/mol, XLogP of 1.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123467758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).