(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide

C23H27N3O4 — CID 57327010

IUPAC(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide
SMILESCC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C23H27N3O4/c1-13(2)20(27)22(29)24-14(3)21(28)25-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)26(4)23(19)30/h5-14,19-20,27H,1-4H3,(H,24,29)(H,25,28)/t14-,19-,20-/m0/s1
InChIKeyJURYTIUJMYPBNN-GKCIPKSASA-N
MW409.49 g/mol
LogP2.01
Rot. Bonds5

About (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide

(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide (PubChem CID 57327010) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide
PubChem CID57327010
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide
SMILESCC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C23H27N3O4/c1-13(2)20(27)22(29)24-14(3)21(28)25-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)26(4)23(19)30/h5-14,19-20,27H,1-4H3,(H,24,29)(H,25,28)/t14-,19-,20-/m0/s1
InChIKeyJURYTIUJMYPBNN-GKCIPKSASA-N
XLogP2.01
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide with MolForge

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Related Compounds

Benazeprilat
CID 5463984
Semagacestat
CID 9843750
(alphaS)-N-((1S)-2-(((7S)-6,7-Dihydro-5-methyl-6-oxo-5H-dibenz(b,d)azepin-7-yl)amino)-1-methyl-2-oxoethyl)-3,5-difluoro-alpha-hydroxybenzeneacetamide
CID 10435235
(S)-2-(2-(3,5-Difluorophenyl)acetamido)-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide
CID 11454028
N-benzyl-2-methyl-N'-(5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)-malonamide
CID 10002640
N-Cyclopropylmethyl-2-methyl-N'-(5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin 7-yl)-malonamide
CID 11257831
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide
CID 11305056
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,2-trifluoroethyl)propanediamide
CID 11396006
[1-[[(7S)-5-Methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(perfluoropropyl)carbamate
CID 44433923
Deshydroxy LY411575
CID 11476771
2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
CID 10475845
1-N'-[(1S)-1-hydroxy-3-methylbutyl]-1-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]cyclobutane-1,1-dicarboxamide
CID 44432598

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide?
The IUPAC name of (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide (CID 57327010) is (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide?
The canonical SMILES for (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide is CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide?
The InChIKey is JURYTIUJMYPBNN-GKCIPKSASA-N. The full InChI is InChI=1S/C23H27N3O4/c1-13(2)20(27)22(29)24-14(3)21(28)25-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)26(4)23(19)30/h5-14,19-20,27H,1-4H3,(H,24,29)(H,25,28)/t14-,19-,20-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide?
(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide has a molecular weight of 409.49 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 57327010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).