(2S)-3-hydroxy-N,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide

C21H28N4O3 — CID 58135551

IUPAC(2S)-3-hydroxy-N,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CNCCC2)C(C)(C)O
InChIInChI=1S/C21H28N4O3/c1-21(2,28)15(20(27)22-3)12-17(26)18-16-13-23-10-7-11-25(16)19(24-18)14-8-5-4-6-9-14/h4-6,8-9,15,23,28H,7,10-13H2,1-3H3,(H,22,27)/t15-/m1/s1
InChIKeyKFKVRPIOUZRDNY-OAHLLOKOSA-N
MW384.48 g/mol
LogP1.75
Rot. Bonds6

About (2S)-3-hydroxy-N,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide

(2S)-3-hydroxy-N,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide (PubChem CID 58135551) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S)-3-hydroxy-N,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-3-hydroxy-N,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide
PubChem CID58135551
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(2S)-3-hydroxy-N,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CNCCC2)C(C)(C)O
InChIInChI=1S/C21H28N4O3/c1-21(2,28)15(20(27)22-3)12-17(26)18-16-13-23-10-7-11-25(16)19(24-18)14-8-5-4-6-9-14/h4-6,8-9,15,23,28H,7,10-13H2,1-3H3,(H,22,27)/t15-/m1/s1
InChIKeyKFKVRPIOUZRDNY-OAHLLOKOSA-N
XLogP1.75
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-hydroxy-N,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-N,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide?
The IUPAC name of (2S)-3-hydroxy-N,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide (CID 58135551) is (2S)-3-hydroxy-N,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide.
What is the SMILES notation for (2S)-3-hydroxy-N,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide?
The canonical SMILES for (2S)-3-hydroxy-N,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide is CNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CNCCC2)C(C)(C)O.
What is the InChIKey of (2S)-3-hydroxy-N,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide?
The InChIKey is KFKVRPIOUZRDNY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(2,28)15(20(27)22-3)12-17(26)18-16-13-23-10-7-11-25(16)19(24-18)14-8-5-4-6-9-14/h4-6,8-9,15,23,28H,7,10-13H2,1-3H3,(H,22,27)/t15-/m1/s1.
What are the key properties of (2S)-3-hydroxy-N,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide?
(2S)-3-hydroxy-N,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide has a molecular weight of 384.48 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-N,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide is sourced from PubChem (CID 58135551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).