(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide

C29H27N5O5 — CID 118076682

IUPAC(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide
SMILESCC(=O)c1ccc(C(=O)N2C[C@H](NC(=O)[C@H](C)N)C(=O)N(Cc3noc4ccccc34)c3ccccc32)cc1
InChIInChI=1S/C29H27N5O5/c1-17(30)27(36)31-23-16-33(28(37)20-13-11-19(12-14-20)18(2)35)24-8-4-5-9-25(24)34(29(23)38)15-22-21-7-3-6-10-26(21)39-32-22/h3-14,17,23H,15-16,30H2,1-2H3,(H,31,36)/t17-,23-/m0/s1
InChIKeyBAOXXIQWSSOARZ-SBUREZEXSA-N
MW525.57 g/mol
LogP3.06
Rot. Bonds6

About (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide

(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide (PubChem CID 118076682) has the molecular formula C29H27N5O5 and a molecular weight of 525.57 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide
PubChem CID118076682
Molecular FormulaC29H27N5O5
Molecular Weight525.57 g/mol
Exact Mass525.20
IUPAC Name(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide
SMILESCC(=O)c1ccc(C(=O)N2C[C@H](NC(=O)[C@H](C)N)C(=O)N(Cc3noc4ccccc34)c3ccccc32)cc1
InChIInChI=1S/C29H27N5O5/c1-17(30)27(36)31-23-16-33(28(37)20-13-11-19(12-14-20)18(2)35)24-8-4-5-9-25(24)34(29(23)38)15-22-21-7-3-6-10-26(21)39-32-22/h3-14,17,23H,15-16,30H2,1-2H3,(H,31,36)/t17-,23-/m0/s1
InChIKeyBAOXXIQWSSOARZ-SBUREZEXSA-N
XLogP3.06
TPSA138.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide with MolForge

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Related Compounds

5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557322
5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 127033642
CCK-A Agonist 18
CID 10841112
5-Fluoro-3-{1-[1,3-dihydro-2-oxo-2H-benzimidazol-1-ylpropyl]-4-piperidyl}-1,2-benzisoxazole
CID 13078406
3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one
CID 13078407
3-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one
CID 13078410
5-benzyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557338
5-benzyl-N-[(3S)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118564398
N-(3-acetylphenyl)-1,2-benzoxazole-3-carboxamide
CID 167437420
N-phenyl-1,2-benzoxazole-3-carboxamide
CID 167437421
N-[(1,2-Benzoxazol-3-YL)methyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 16019349
4-(2,4-dimethylphenyl)-N-[(5-methyl-1,2-benzoxazol-3-yl)methyl]piperazine-1-carboxamide
CID 16019437

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide?
The IUPAC name of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide (CID 118076682) is (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide?
The canonical SMILES for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide is CC(=O)c1ccc(C(=O)N2C[C@H](NC(=O)[C@H](C)N)C(=O)N(Cc3noc4ccccc34)c3ccccc32)cc1.
What is the InChIKey of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide?
The InChIKey is BAOXXIQWSSOARZ-SBUREZEXSA-N. The full InChI is InChI=1S/C29H27N5O5/c1-17(30)27(36)31-23-16-33(28(37)20-13-11-19(12-14-20)18(2)35)24-8-4-5-9-25(24)34(29(23)38)15-22-21-7-3-6-10-26(21)39-32-22/h3-14,17,23H,15-16,30H2,1-2H3,(H,31,36)/t17-,23-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide?
(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide has a molecular weight of 525.57 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide is sourced from PubChem (CID 118076682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).