(2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide

C22H30N4O3 — CID 159772344

IUPAC(2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
SMILESC[C@H]1CC(=O)Cc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C22H30N4O3/c1-14-10-19(27)12-17-11-16(21(28)24-8-6-15-2-3-15)4-5-20(17)26(14)22(29)25-9-7-18(23)13-25/h4-5,11,14-15,18H,2-3,6-10,12-13,23H2,1H3,(H,24,28)/t14-,18+/m0/s1
InChIKeyNGGWAVIXQLVLKW-KBXCAEBGSA-N
MW398.51 g/mol
LogP2.08
Rot. Bonds4

About (2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide

(2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide (PubChem CID 159772344) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
PubChem CID159772344
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
SMILESC[C@H]1CC(=O)Cc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C22H30N4O3/c1-14-10-19(27)12-17-11-16(21(28)24-8-6-15-2-3-15)4-5-20(17)26(14)22(29)25-9-7-18(23)13-25/h4-5,11,14-15,18H,2-3,6-10,12-13,23H2,1H3,(H,24,28)/t14-,18+/m0/s1
InChIKeyNGGWAVIXQLVLKW-KBXCAEBGSA-N
XLogP2.08
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
CID 161492005
(2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 137499325
tert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate
CID 149242317
N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
CID 158086496
N-(2-cyclohexylethyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46481193
(2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide
CID 142529073
4-amino-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide;dihydrochloride
CID 119865905
3-amino-N-(2-cyclopentylethyl)-4-methoxybenzamide
CID 54932498
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride
CID 119411425
N-(2-cyclopropylethyl)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxamide
CID 137499276
3-methyl-4-(methylamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 114516650
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide
CID 119412429

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide?
The IUPAC name of (2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide (CID 159772344) is (2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide.
What is the SMILES notation for (2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide?
The canonical SMILES for (2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide is C[C@H]1CC(=O)Cc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CC[C@@H](N)C1.
What is the InChIKey of (2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide?
The InChIKey is NGGWAVIXQLVLKW-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-14-10-19(27)12-17-11-16(21(28)24-8-6-15-2-3-15)4-5-20(17)26(14)22(29)25-9-7-18(23)13-25/h4-5,11,14-15,18H,2-3,6-10,12-13,23H2,1H3,(H,24,28)/t14-,18+/m0/s1.
What are the key properties of (2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide?
(2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide is sourced from PubChem (CID 159772344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).