(2S)-1-acetyl-N-[2-[(R)-(cyclopropanecarbonylamino)-(4-propan-2-ylphenyl)methyl]phenyl]azetidine-2-carboxamide

C26H31N3O3 — CID 171097020

IUPAC(2S)-1-acetyl-N-[2-[(R)-(cyclopropanecarbonylamino)-(4-propan-2-ylphenyl)methyl]phenyl]azetidine-2-carboxamide
SMILESCC(=O)N1CC[C@H]1C(=O)Nc1ccccc1[C@H](NC(=O)C1CC1)c1ccc(C(C)C)cc1
InChIInChI=1S/C26H31N3O3/c1-16(2)18-8-10-19(11-9-18)24(28-25(31)20-12-13-20)21-6-4-5-7-22(21)27-26(32)23-14-15-29(23)17(3)30/h4-11,16,20,23-24H,12-15H2,1-3H3,(H,27,32)(H,28,31)/t23-,24+/m0/s1
InChIKeyZHDVWRQBEYGWKK-BJKOFHAPSA-N
MW433.55 g/mol
LogP3.98
Rot. Bonds7

About (2S)-1-acetyl-N-[2-[(R)-(cyclopropanecarbonylamino)-(4-propan-2-ylphenyl)methyl]phenyl]azetidine-2-carboxamide

(2S)-1-acetyl-N-[2-[(R)-(cyclopropanecarbonylamino)-(4-propan-2-ylphenyl)methyl]phenyl]azetidine-2-carboxamide (PubChem CID 171097020) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[2-[(R)-(cyclopropanecarbonylamino)-(4-propan-2-ylphenyl)methyl]phenyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[2-[(R)-(cyclopropanecarbonylamino)-(4-propan-2-ylphenyl)methyl]phenyl]azetidine-2-carboxamide
PubChem CID171097020
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(2S)-1-acetyl-N-[2-[(R)-(cyclopropanecarbonylamino)-(4-propan-2-ylphenyl)methyl]phenyl]azetidine-2-carboxamide
SMILESCC(=O)N1CC[C@H]1C(=O)Nc1ccccc1[C@H](NC(=O)C1CC1)c1ccc(C(C)C)cc1
InChIInChI=1S/C26H31N3O3/c1-16(2)18-8-10-19(11-9-18)24(28-25(31)20-12-13-20)21-6-4-5-7-22(21)27-26(32)23-14-15-29(23)17(3)30/h4-11,16,20,23-24H,12-15H2,1-3H3,(H,27,32)(H,28,31)/t23-,24+/m0/s1
InChIKeyZHDVWRQBEYGWKK-BJKOFHAPSA-N
XLogP3.98
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-acetyl-N-[2-[(R)-(cyclopropanecarbonylamino)-(4-propan-2-ylphenyl)methyl]phenyl]azetidine-2-carboxamide with MolForge

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Related Compounds

N-[2-[(R)-(cyclopropanecarbonylamino)-(4-propan-2-ylphenyl)methyl]phenyl]azetidine-3-carboxamide
CID 171097049
N-[(R)-(2-aminophenyl)-(4-propan-2-ylphenyl)methyl]cyclopropanecarboxamide
CID 171097076
N-[(R)-(2-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]cyclopropanecarboxamide
CID 171097068
1-(cyclopropylmethyl)-N-[2-[[(2-fluorocyclopropanecarbonyl)amino]-(4-propan-2-ylphenyl)methyl]phenyl]piperidine-4-carboxamide
CID 171097066
1-(cyclopropylmethyl)-N-[2-[(R)-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-(4-propan-2-ylphenyl)methyl]phenyl]piperidine-4-carboxamide
CID 171097053
4-N-propan-2-yl-1-N-(2-propan-2-ylphenyl)cyclohexane-1,4-dicarboxamide
CID 109144556
N-[(3-acetamidophenyl)-(4-propan-2-ylphenyl)methyl]cyclopropanecarboxamide
CID 171097142
4-[(2-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788003
1-acetyl-N-[(4-chlorophenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 78798467
1-acetyl-5-methyl-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140067
1-acetyl-N-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 78799115
N-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]cyclopropanecarboxamide
CID 171097080

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[2-[(R)-(cyclopropanecarbonylamino)-(4-propan-2-ylphenyl)methyl]phenyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[2-[(R)-(cyclopropanecarbonylamino)-(4-propan-2-ylphenyl)methyl]phenyl]azetidine-2-carboxamide (CID 171097020) is (2S)-1-acetyl-N-[2-[(R)-(cyclopropanecarbonylamino)-(4-propan-2-ylphenyl)methyl]phenyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[2-[(R)-(cyclopropanecarbonylamino)-(4-propan-2-ylphenyl)methyl]phenyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[2-[(R)-(cyclopropanecarbonylamino)-(4-propan-2-ylphenyl)methyl]phenyl]azetidine-2-carboxamide is CC(=O)N1CC[C@H]1C(=O)Nc1ccccc1[C@H](NC(=O)C1CC1)c1ccc(C(C)C)cc1.
What is the InChIKey of (2S)-1-acetyl-N-[2-[(R)-(cyclopropanecarbonylamino)-(4-propan-2-ylphenyl)methyl]phenyl]azetidine-2-carboxamide?
The InChIKey is ZHDVWRQBEYGWKK-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-16(2)18-8-10-19(11-9-18)24(28-25(31)20-12-13-20)21-6-4-5-7-22(21)27-26(32)23-14-15-29(23)17(3)30/h4-11,16,20,23-24H,12-15H2,1-3H3,(H,27,32)(H,28,31)/t23-,24+/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[2-[(R)-(cyclopropanecarbonylamino)-(4-propan-2-ylphenyl)methyl]phenyl]azetidine-2-carboxamide?
(2S)-1-acetyl-N-[2-[(R)-(cyclopropanecarbonylamino)-(4-propan-2-ylphenyl)methyl]phenyl]azetidine-2-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[2-[(R)-(cyclopropanecarbonylamino)-(4-propan-2-ylphenyl)methyl]phenyl]azetidine-2-carboxamide is sourced from PubChem (CID 171097020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).