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

C25H36N4O5 — CID 123572637

IUPAC(2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxy-1-phenylethyl)pyrrolidine-2-carboxamide
SMILESCC(=CC(C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)NC(CO)c1ccccc1
InChIInChI=1S/C25H36N4O5/c1-17(2)22(28(4)23(32)14-26-16-31)13-18(3)25(34)29-12-8-11-21(29)24(33)27-20(15-30)19-9-6-5-7-10-19/h5-7,9-10,13,16-17,20-22,30H,8,11-12,14-15H2,1-4H3,(H,26,31)(H,27,33)/t20?,21-,22?/m0/s1
InChIKeySCSDSHNAWOFSKT-ORFBVSJDSA-N
MW472.59 g/mol
LogP1.00
Rot. Bonds11

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

(2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxy-1-phenylethyl)pyrrolidine-2-carboxamide (PubChem CID 123572637) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxy-1-phenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxy-1-phenylethyl)pyrrolidine-2-carboxamide
PubChem CID123572637
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Name(2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxy-1-phenylethyl)pyrrolidine-2-carboxamide
SMILESCC(=CC(C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)NC(CO)c1ccccc1
InChIInChI=1S/C25H36N4O5/c1-17(2)22(28(4)23(32)14-26-16-31)13-18(3)25(34)29-12-8-11-21(29)24(33)27-20(15-30)19-9-6-5-7-10-19/h5-7,9-10,13,16-17,20-22,30H,8,11-12,14-15H2,1-4H3,(H,26,31)(H,27,33)/t20?,21-,22?/m0/s1
InChIKeySCSDSHNAWOFSKT-ORFBVSJDSA-N
XLogP1.00
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxy-1-phenylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxy-1-phenylethyl)pyrrolidine-2-carboxamide (CID 123572637) is (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxy-1-phenylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxy-1-phenylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxy-1-phenylethyl)pyrrolidine-2-carboxamide is CC(=CC(C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)NC(CO)c1ccccc1.
What is the InChIKey of (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxy-1-phenylethyl)pyrrolidine-2-carboxamide?
The InChIKey is SCSDSHNAWOFSKT-ORFBVSJDSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-17(2)22(28(4)23(32)14-26-16-31)13-18(3)25(34)29-12-8-11-21(29)24(33)27-20(15-30)19-9-6-5-7-10-19/h5-7,9-10,13,16-17,20-22,30H,8,11-12,14-15H2,1-4H3,(H,26,31)(H,27,33)/t20?,21-,22?/m0/s1.
What are the key properties of (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxy-1-phenylethyl)pyrrolidine-2-carboxamide?
(2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxy-1-phenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 1.00, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxy-1-phenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123572637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).