(2R,3S)-N-[(1S,3R)-1-butyl-1-(2-ethylbutyl)-2-oxo-3H-1,4-benzodiazepin-1-ium-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide

C30H48N3O3+ — CID 69267543

IUPAC(2R,3S)-N-[(1S,3R)-1-butyl-1-(2-ethylbutyl)-2-oxo-3H-1,4-benzodiazepin-1-ium-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
SMILESCCCC[C@H](O)[C@@H](CC1CC1)C(=O)N[C@@H]1N=Cc2ccccc2[N@+](CCCC)(CC(CC)CC)C1=O
InChIInChI=1S/C30H47N3O3/c1-5-9-15-27(34)25(19-23-16-17-23)29(35)32-28-30(36)33(18-10-6-2,21-22(7-3)8-4)26-14-12-11-13-24(26)20-31-28/h11-14,20,22-23,25,27-28,34H,5-10,15-19,21H2,1-4H3/p+1/t25-,27+,28+,33+/m1/s1
InChIKeyTXWJEHVGEJOEAX-AKXFVFQISA-O
MW498.73 g/mol
LogP5.60
Rot. Bonds15

About (2R,3S)-N-[(1S,3R)-1-butyl-1-(2-ethylbutyl)-2-oxo-3H-1,4-benzodiazepin-1-ium-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide

(2R,3S)-N-[(1S,3R)-1-butyl-1-(2-ethylbutyl)-2-oxo-3H-1,4-benzodiazepin-1-ium-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide (PubChem CID 69267543) has the molecular formula C30H48N3O3+ and a molecular weight of 498.73 g/mol. Its IUPAC name is (2R,3S)-N-[(1S,3R)-1-butyl-1-(2-ethylbutyl)-2-oxo-3H-1,4-benzodiazepin-1-ium-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide.

Molecular Properties

Compound Name(2R,3S)-N-[(1S,3R)-1-butyl-1-(2-ethylbutyl)-2-oxo-3H-1,4-benzodiazepin-1-ium-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
PubChem CID69267543
Molecular FormulaC30H48N3O3+
Molecular Weight498.73 g/mol
Exact Mass498.37
IUPAC Name(2R,3S)-N-[(1S,3R)-1-butyl-1-(2-ethylbutyl)-2-oxo-3H-1,4-benzodiazepin-1-ium-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
SMILESCCCC[C@H](O)[C@@H](CC1CC1)C(=O)N[C@@H]1N=Cc2ccccc2[N@+](CCCC)(CC(CC)CC)C1=O
InChIInChI=1S/C30H47N3O3/c1-5-9-15-27(34)25(19-23-16-17-23)29(35)32-28-30(36)33(18-10-6-2,21-22(7-3)8-4)26-14-12-11-13-24(26)20-31-28/h11-14,20,22-23,25,27-28,34H,5-10,15-19,21H2,1-4H3/p+1/t25-,27+,28+,33+/m1/s1
InChIKeyTXWJEHVGEJOEAX-AKXFVFQISA-O
XLogP5.60
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R,3S)-N-[(1S,3R)-1-butyl-1-(2-ethylbutyl)-2-oxo-3H-1,4-benzodiazepin-1-ium-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclopropylmethyl)-N-[(3S)-5-(2,2-dimethylpropyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide
CID 68947715
(2R,3S)-N-[(3R)-5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 18346736
2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide
CID 68943052
(2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide
CID 154430917
2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl]heptanamide
CID 68947000
(2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 69285302
2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide
CID 68950379
(2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 18346725
2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide
CID 68948595
(2R,3S)-N-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 154430918
(2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 67550032
3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one
CID 90736807

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(1S,3R)-1-butyl-1-(2-ethylbutyl)-2-oxo-3H-1,4-benzodiazepin-1-ium-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
The IUPAC name of (2R,3S)-N-[(1S,3R)-1-butyl-1-(2-ethylbutyl)-2-oxo-3H-1,4-benzodiazepin-1-ium-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide (CID 69267543) is (2R,3S)-N-[(1S,3R)-1-butyl-1-(2-ethylbutyl)-2-oxo-3H-1,4-benzodiazepin-1-ium-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide.
What is the SMILES notation for (2R,3S)-N-[(1S,3R)-1-butyl-1-(2-ethylbutyl)-2-oxo-3H-1,4-benzodiazepin-1-ium-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
The canonical SMILES for (2R,3S)-N-[(1S,3R)-1-butyl-1-(2-ethylbutyl)-2-oxo-3H-1,4-benzodiazepin-1-ium-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide is CCCC[C@H](O)[C@@H](CC1CC1)C(=O)N[C@@H]1N=Cc2ccccc2[N@+](CCCC)(CC(CC)CC)C1=O.
What is the InChIKey of (2R,3S)-N-[(1S,3R)-1-butyl-1-(2-ethylbutyl)-2-oxo-3H-1,4-benzodiazepin-1-ium-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
The InChIKey is TXWJEHVGEJOEAX-AKXFVFQISA-O. The full InChI is InChI=1S/C30H47N3O3/c1-5-9-15-27(34)25(19-23-16-17-23)29(35)32-28-30(36)33(18-10-6-2,21-22(7-3)8-4)26-14-12-11-13-24(26)20-31-28/h11-14,20,22-23,25,27-28,34H,5-10,15-19,21H2,1-4H3/p+1/t25-,27+,28+,33+/m1/s1.
What are the key properties of (2R,3S)-N-[(1S,3R)-1-butyl-1-(2-ethylbutyl)-2-oxo-3H-1,4-benzodiazepin-1-ium-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
(2R,3S)-N-[(1S,3R)-1-butyl-1-(2-ethylbutyl)-2-oxo-3H-1,4-benzodiazepin-1-ium-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide has a molecular weight of 498.73 g/mol, XLogP of 5.60, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(1S,3R)-1-butyl-1-(2-ethylbutyl)-2-oxo-3H-1,4-benzodiazepin-1-ium-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide is sourced from PubChem (CID 69267543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).