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

C23H38N4O4 — CID 123981028

IUPAC(2S)-N-cyclohexyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C23H38N4O4/c1-16(2)20(26(4)21(29)14-24-15-28)13-17(3)23(31)27-12-8-11-19(27)22(30)25-18-9-6-5-7-10-18/h13,15-16,18-20H,5-12,14H2,1-4H3,(H,24,28)(H,25,30)/t19-,20+/m0/s1
InChIKeyFIROXLLCOMHXHH-VQTJNVASSA-N
MW434.58 g/mol
LogP1.60
Rot. Bonds9

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

(2S)-N-cyclohexyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 123981028) has the molecular formula C23H38N4O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
PubChem CID123981028
Molecular FormulaC23H38N4O4
Molecular Weight434.58 g/mol
Exact Mass434.29
IUPAC Name(2S)-N-cyclohexyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C23H38N4O4/c1-16(2)20(26(4)21(29)14-24-15-28)13-17(3)23(31)27-12-8-11-19(27)22(30)25-18-9-6-5-7-10-18/h13,15-16,18-20H,5-12,14H2,1-4H3,(H,24,28)(H,25,30)/t19-,20+/m0/s1
InChIKeyFIROXLLCOMHXHH-VQTJNVASSA-N
XLogP1.60
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 51.60
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-cyclohexyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide (CID 123981028) is (2S)-N-cyclohexyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-cyclohexyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-cyclohexyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide is CC(=C[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)NC1CCCCC1.
What is the InChIKey of (2S)-N-cyclohexyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is FIROXLLCOMHXHH-VQTJNVASSA-N. The full InChI is InChI=1S/C23H38N4O4/c1-16(2)20(26(4)21(29)14-24-15-28)13-17(3)23(31)27-12-8-11-19(27)22(30)25-18-9-6-5-7-10-18/h13,15-16,18-20H,5-12,14H2,1-4H3,(H,24,28)(H,25,30)/t19-,20+/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
(2S)-N-cyclohexyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123981028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).