(2S)-N-[(3S)-1-(4-aminobenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C28H28N6O4 — CID 118077019

IUPAC(2S)-N-[(3S)-1-(4-aminobenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2noc3ccccc23)C1=O
InChIInChI=1S/C28H28N6O4/c1-17(30-2)26(35)31-22-16-33(27(36)18-11-13-19(29)14-12-18)23-8-4-5-9-24(23)34(28(22)37)15-21-20-7-3-6-10-25(20)38-32-21/h3-14,17,22,30H,15-16,29H2,1-2H3,(H,31,35)/t17-,22-/m0/s1
InChIKeyTZQFENVHHXGDDJ-JTSKRJEESA-N
MW512.57 g/mol
LogP2.70
Rot. Bonds6

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

(2S)-N-[(3S)-1-(4-aminobenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118077019) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-(4-aminobenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-(4-aminobenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID118077019
Molecular FormulaC28H28N6O4
Molecular Weight512.57 g/mol
Exact Mass512.22
IUPAC Name(2S)-N-[(3S)-1-(4-aminobenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2noc3ccccc23)C1=O
InChIInChI=1S/C28H28N6O4/c1-17(30-2)26(35)31-22-16-33(27(36)18-11-13-19(29)14-12-18)23-8-4-5-9-24(23)34(28(22)37)15-21-20-7-3-6-10-25(20)38-32-21/h3-14,17,22,30H,15-16,29H2,1-2H3,(H,31,35)/t17-,22-/m0/s1
InChIKeyTZQFENVHHXGDDJ-JTSKRJEESA-N
XLogP2.70
TPSA133.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-(4-aminobenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-1-(4-aminobenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118077019) is (2S)-N-[(3S)-1-(4-aminobenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-(4-aminobenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-1-(4-aminobenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2noc3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-1-(4-aminobenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is TZQFENVHHXGDDJ-JTSKRJEESA-N. The full InChI is InChI=1S/C28H28N6O4/c1-17(30-2)26(35)31-22-16-33(27(36)18-11-13-19(29)14-12-18)23-8-4-5-9-24(23)34(28(22)37)15-21-20-7-3-6-10-25(20)38-32-21/h3-14,17,22,30H,15-16,29H2,1-2H3,(H,31,35)/t17-,22-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-(4-aminobenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-1-(4-aminobenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 512.57 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-(4-aminobenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118077019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).