(2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide

C27H26ClN3O4 — CID 18346715

IUPAC(2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide
SMILESC[C@@H](C(=O)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O)[C@H](O)COc1ccccc1
InChIInChI=1S/C27H26ClN3O4/c1-17(23(32)16-35-20-11-7-4-8-12-20)26(33)30-25-27(34)31(2)22-14-13-19(28)15-21(22)24(29-25)18-9-5-3-6-10-18/h3-15,17,23,25,32H,16H2,1-2H3,(H,30,33)/t17-,23-,25?/m1/s1
InChIKeyVAQRKIYUCMSKNX-DELLSAQKSA-N
MW491.98 g/mol
LogP3.67
Rot. Bonds7

About (2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide

(2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide (PubChem CID 18346715) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is (2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide.

Molecular Properties

Compound Name(2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide
PubChem CID18346715
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC Name(2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide
SMILESC[C@@H](C(=O)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O)[C@H](O)COc1ccccc1
InChIInChI=1S/C27H26ClN3O4/c1-17(23(32)16-35-20-11-7-4-8-12-20)26(33)30-25-27(34)31(2)22-14-13-19(28)15-21(22)24(29-25)18-9-5-3-6-10-18/h3-15,17,23,25,32H,16H2,1-2H3,(H,30,33)/t17-,23-,25?/m1/s1
InChIKeyVAQRKIYUCMSKNX-DELLSAQKSA-N
XLogP3.67
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide?
The IUPAC name of (2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide (CID 18346715) is (2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide.
What is the SMILES notation for (2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide?
The canonical SMILES for (2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide is C[C@@H](C(=O)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O)[C@H](O)COc1ccccc1.
What is the InChIKey of (2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide?
The InChIKey is VAQRKIYUCMSKNX-DELLSAQKSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c1-17(23(32)16-35-20-11-7-4-8-12-20)26(33)30-25-27(34)31(2)22-14-13-19(28)15-21(22)24(29-25)18-9-5-3-6-10-18/h3-15,17,23,25,32H,16H2,1-2H3,(H,30,33)/t17-,23-,25?/m1/s1.
What are the key properties of (2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide?
(2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide has a molecular weight of 491.98 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide is sourced from PubChem (CID 18346715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).