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

C21H34N4O4 — CID 123538932

IUPAC(2S)-N-cyclobutyl-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)NC1CCC1
InChIInChI=1S/C21H34N4O4/c1-14(2)18(24(4)19(27)12-22-13-26)11-15(3)21(29)25-10-6-9-17(25)20(28)23-16-7-5-8-16/h11,13-14,16-18H,5-10,12H2,1-4H3,(H,22,26)(H,23,28)/t17-,18+/m0/s1
InChIKeyLGZNWPNLHITKME-ZWKOTPCHSA-N
MW406.53 g/mol
LogP0.82
Rot. Bonds9

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

(2S)-N-cyclobutyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 123538932) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is (2S)-N-cyclobutyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclobutyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
PubChem CID123538932
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Name(2S)-N-cyclobutyl-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)NC1CCC1
InChIInChI=1S/C21H34N4O4/c1-14(2)18(24(4)19(27)12-22-13-26)11-15(3)21(29)25-10-6-9-17(25)20(28)23-16-7-5-8-16/h11,13-14,16-18H,5-10,12H2,1-4H3,(H,22,26)(H,23,28)/t17-,18+/m0/s1
InChIKeyLGZNWPNLHITKME-ZWKOTPCHSA-N
XLogP0.82
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 50.82
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-cyclobutyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-cyclobutyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide (CID 123538932) is (2S)-N-cyclobutyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-cyclobutyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-cyclobutyl-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)NC1CCC1.
What is the InChIKey of (2S)-N-cyclobutyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is LGZNWPNLHITKME-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-14(2)18(24(4)19(27)12-22-13-26)11-15(3)21(29)25-10-6-9-17(25)20(28)23-16-7-5-8-16/h11,13-14,16-18H,5-10,12H2,1-4H3,(H,22,26)(H,23,28)/t17-,18+/m0/s1.
What are the key properties of (2S)-N-cyclobutyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
(2S)-N-cyclobutyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 0.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclobutyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123538932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).