(2S)-2-amino-N-[7-(2-methylpropyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]propanamide

C21H25N3O2 — CID 22975094

IUPAC(2S)-2-amino-N-[7-(2-methylpropyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]propanamide
SMILESCC(C)CC1C(=O)N(NC(=O)[C@H](C)N)c2ccccc2-c2ccccc21
InChIInChI=1S/C21H25N3O2/c1-13(2)12-18-16-9-5-4-8-15(16)17-10-6-7-11-19(17)24(21(18)26)23-20(25)14(3)22/h4-11,13-14,18H,12,22H2,1-3H3,(H,23,25)/t14-,18?/m0/s1
InChIKeyYLFCCNWZRCVDDP-PIVQAISJSA-N
MW351.45 g/mol
LogP3.21
Rot. Bonds4

About (2S)-2-amino-N-[7-(2-methylpropyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]propanamide

(2S)-2-amino-N-[7-(2-methylpropyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]propanamide (PubChem CID 22975094) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[7-(2-methylpropyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[7-(2-methylpropyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]propanamide
PubChem CID22975094
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(2S)-2-amino-N-[7-(2-methylpropyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]propanamide
SMILESCC(C)CC1C(=O)N(NC(=O)[C@H](C)N)c2ccccc2-c2ccccc21
InChIInChI=1S/C21H25N3O2/c1-13(2)12-18-16-9-5-4-8-15(16)17-10-6-7-11-19(17)24(21(18)26)23-20(25)14(3)22/h4-11,13-14,18H,12,22H2,1-3H3,(H,23,25)/t14-,18?/m0/s1
InChIKeyYLFCCNWZRCVDDP-PIVQAISJSA-N
XLogP3.21
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-methyl-N-[6-oxo-7-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-5-yl]butanamide
CID 11676872
(2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 11580685
(2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide
CID 11523177
(2S)-2-[[(2S)-2-hydroxy-3-methylbutyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 20578884
3-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide
CID 22984379
2-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]hexanamide
CID 20589535
N-cyclohexyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
CID 91025376
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 69269410
N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide
CID 22984365
N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide
CID 22975069
(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 22984374
(2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide
CID 22984316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[7-(2-methylpropyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[7-(2-methylpropyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]propanamide (CID 22975094) is (2S)-2-amino-N-[7-(2-methylpropyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[7-(2-methylpropyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[7-(2-methylpropyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]propanamide is CC(C)CC1C(=O)N(NC(=O)[C@H](C)N)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-amino-N-[7-(2-methylpropyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]propanamide?
The InChIKey is YLFCCNWZRCVDDP-PIVQAISJSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-13(2)12-18-16-9-5-4-8-15(16)17-10-6-7-11-19(17)24(21(18)26)23-20(25)14(3)22/h4-11,13-14,18H,12,22H2,1-3H3,(H,23,25)/t14-,18?/m0/s1.
What are the key properties of (2S)-2-amino-N-[7-(2-methylpropyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]propanamide?
(2S)-2-amino-N-[7-(2-methylpropyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]propanamide has a molecular weight of 351.45 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[7-(2-methylpropyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]propanamide is sourced from PubChem (CID 22975094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).