(2S)-2-hydroxy-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-phenylpropanamide

C28H28N4O4 — CID 20589626

IUPAC(2S)-2-hydroxy-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-phenylpropanamide
SMILESC[C@H](NC(=O)[C@@](C)(O)c1ccccc1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C28H28N4O4/c1-18(29-27(35)28(2,36)20-14-8-5-9-15-20)25(33)31-24-26(34)32(3)22-17-11-10-16-21(22)23(30-24)19-12-6-4-7-13-19/h4-18,24,36H,1-3H3,(H,29,35)(H,31,33)/t18-,24+,28-/m0/s1
InChIKeyXKXRDUXGDOQLLW-WPKWZQBGSA-N
MW484.56 g/mol
LogP2.36
Rot. Bonds6

About (2S)-2-hydroxy-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-phenylpropanamide

(2S)-2-hydroxy-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-phenylpropanamide (PubChem CID 20589626) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-phenylpropanamide
PubChem CID20589626
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name(2S)-2-hydroxy-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-phenylpropanamide
SMILESC[C@H](NC(=O)[C@@](C)(O)c1ccccc1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C28H28N4O4/c1-18(29-27(35)28(2,36)20-14-8-5-9-15-20)25(33)31-24-26(34)32(3)22-17-11-10-16-21(22)23(30-24)19-12-6-4-7-13-19/h4-18,24,36H,1-3H3,(H,29,35)(H,31,33)/t18-,24+,28-/m0/s1
InChIKeyXKXRDUXGDOQLLW-WPKWZQBGSA-N
XLogP2.36
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-hydroxy-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-phenylpropanamide?
The IUPAC name of (2S)-2-hydroxy-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-phenylpropanamide (CID 20589626) is (2S)-2-hydroxy-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-2-hydroxy-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-phenylpropanamide?
The canonical SMILES for (2S)-2-hydroxy-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-phenylpropanamide is C[C@H](NC(=O)[C@@](C)(O)c1ccccc1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2S)-2-hydroxy-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-phenylpropanamide?
The InChIKey is XKXRDUXGDOQLLW-WPKWZQBGSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-18(29-27(35)28(2,36)20-14-8-5-9-15-20)25(33)31-24-26(34)32(3)22-17-11-10-16-21(22)23(30-24)19-12-6-4-7-13-19/h4-18,24,36H,1-3H3,(H,29,35)(H,31,33)/t18-,24+,28-/m0/s1.
What are the key properties of (2S)-2-hydroxy-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-phenylpropanamide?
(2S)-2-hydroxy-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-phenylpropanamide has a molecular weight of 484.56 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-phenylpropanamide is sourced from PubChem (CID 20589626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).