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

C24H42N4O4 — CID 123651066

IUPAC(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-heptylpyrrolidine-2-carboxamide
SMILESCCCCCCCNC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C24H42N4O4/c1-6-7-8-9-10-13-26-23(31)20-12-11-14-28(20)24(32)19(4)15-21(18(2)3)27(5)22(30)16-25-17-29/h15,17-18,20-21H,6-14,16H2,1-5H3,(H,25,29)(H,26,31)/t20-,21+/m0/s1
InChIKeyZTTXBPPSXIHELS-LEWJYISDSA-N
MW450.62 g/mol
LogP2.24
Rot. Bonds14

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

(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-heptylpyrrolidine-2-carboxamide (PubChem CID 123651066) has the molecular formula C24H42N4O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-heptylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-heptylpyrrolidine-2-carboxamide
PubChem CID123651066
Molecular FormulaC24H42N4O4
Molecular Weight450.62 g/mol
Exact Mass450.32
IUPAC Name(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-heptylpyrrolidine-2-carboxamide
SMILESCCCCCCCNC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C24H42N4O4/c1-6-7-8-9-10-13-26-23(31)20-12-11-14-28(20)24(32)19(4)15-21(18(2)3)27(5)22(30)16-25-17-29/h15,17-18,20-21H,6-14,16H2,1-5H3,(H,25,29)(H,26,31)/t20-,21+/m0/s1
InChIKeyZTTXBPPSXIHELS-LEWJYISDSA-N
XLogP2.24
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-heptylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-heptylpyrrolidine-2-carboxamide (CID 123651066) is (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-heptylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-heptylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-heptylpyrrolidine-2-carboxamide is CCCCCCCNC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)CNC=O.
What is the InChIKey of (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-heptylpyrrolidine-2-carboxamide?
The InChIKey is ZTTXBPPSXIHELS-LEWJYISDSA-N. The full InChI is InChI=1S/C24H42N4O4/c1-6-7-8-9-10-13-26-23(31)20-12-11-14-28(20)24(32)19(4)15-21(18(2)3)27(5)22(30)16-25-17-29/h15,17-18,20-21H,6-14,16H2,1-5H3,(H,25,29)(H,26,31)/t20-,21+/m0/s1.
What are the key properties of (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-heptylpyrrolidine-2-carboxamide?
(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-heptylpyrrolidine-2-carboxamide has a molecular weight of 450.62 g/mol, XLogP of 2.24, 14 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-heptylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123651066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).