(2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-2-(phenylsulfanylmethyl)butanediamide

C25H31N3O4S — CID 139671037

IUPAC(2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-2-(phenylsulfanylmethyl)butanediamide
SMILESCC(C)C[C@@H](C(=O)N[C@H]1Cc2ccccc2CNC1=O)[C@H](CSc1ccccc1)C(=O)NO
InChIInChI=1S/C25H31N3O4S/c1-16(2)12-20(21(24(30)28-32)15-33-19-10-4-3-5-11-19)23(29)27-22-13-17-8-6-7-9-18(17)14-26-25(22)31/h3-11,16,20-22,32H,12-15H2,1-2H3,(H,26,31)(H,27,29)(H,28,30)/t20-,21+,22+/m1/s1
InChIKeyLNFSATYYVGBMQT-FSSWDIPSSA-N
MW469.61 g/mol
LogP2.92
Rot. Bonds9

About (2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-2-(phenylsulfanylmethyl)butanediamide

(2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-2-(phenylsulfanylmethyl)butanediamide (PubChem CID 139671037) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is (2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-2-(phenylsulfanylmethyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-2-(phenylsulfanylmethyl)butanediamide
PubChem CID139671037
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name(2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-2-(phenylsulfanylmethyl)butanediamide
SMILESCC(C)C[C@@H](C(=O)N[C@H]1Cc2ccccc2CNC1=O)[C@H](CSc1ccccc1)C(=O)NO
InChIInChI=1S/C25H31N3O4S/c1-16(2)12-20(21(24(30)28-32)15-33-19-10-4-3-5-11-19)23(29)27-22-13-17-8-6-7-9-18(17)14-26-25(22)31/h3-11,16,20-22,32H,12-15H2,1-2H3,(H,26,31)(H,27,29)(H,28,30)/t20-,21+,22+/m1/s1
InChIKeyLNFSATYYVGBMQT-FSSWDIPSSA-N
XLogP2.92
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-2-(phenylsulfanylmethyl)butanediamide?
The IUPAC name of (2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-2-(phenylsulfanylmethyl)butanediamide (CID 139671037) is (2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-2-(phenylsulfanylmethyl)butanediamide.
What is the SMILES notation for (2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-2-(phenylsulfanylmethyl)butanediamide?
The canonical SMILES for (2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-2-(phenylsulfanylmethyl)butanediamide is CC(C)C[C@@H](C(=O)N[C@H]1Cc2ccccc2CNC1=O)[C@H](CSc1ccccc1)C(=O)NO.
What is the InChIKey of (2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-2-(phenylsulfanylmethyl)butanediamide?
The InChIKey is LNFSATYYVGBMQT-FSSWDIPSSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-16(2)12-20(21(24(30)28-32)15-33-19-10-4-3-5-11-19)23(29)27-22-13-17-8-6-7-9-18(17)14-26-25(22)31/h3-11,16,20-22,32H,12-15H2,1-2H3,(H,26,31)(H,27,29)(H,28,30)/t20-,21+,22+/m1/s1.
What are the key properties of (2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-2-(phenylsulfanylmethyl)butanediamide?
(2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-2-(phenylsulfanylmethyl)butanediamide has a molecular weight of 469.61 g/mol, XLogP of 2.92, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-2-(phenylsulfanylmethyl)butanediamide is sourced from PubChem (CID 139671037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).