(2S,3R,6R)-6-benzyl-N-hydroxy-N'-methyl-3-(2-methylpropyl)-4-oxo-2-(thiophen-2-ylsulfanylmethyl)heptanediamide

C24H32N2O4S2 — CID 59172378

IUPAC(2S,3R,6R)-6-benzyl-N-hydroxy-N'-methyl-3-(2-methylpropyl)-4-oxo-2-(thiophen-2-ylsulfanylmethyl)heptanediamide
SMILESCNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO)Cc1ccccc1
InChIInChI=1S/C24H32N2O4S2/c1-16(2)12-19(20(24(29)26-30)15-32-22-10-7-11-31-22)21(27)14-18(23(28)25-3)13-17-8-5-4-6-9-17/h4-11,16,18-20,30H,12-15H2,1-3H3,(H,25,28)(H,26,29)/t18-,19-,20+/m1/s1
InChIKeyFPSMXPGSVWPWCG-AQNXPRMDSA-N
MW476.66 g/mol
LogP4.19
Rot. Bonds13

About (2S,3R,6R)-6-benzyl-N-hydroxy-N'-methyl-3-(2-methylpropyl)-4-oxo-2-(thiophen-2-ylsulfanylmethyl)heptanediamide

(2S,3R,6R)-6-benzyl-N-hydroxy-N'-methyl-3-(2-methylpropyl)-4-oxo-2-(thiophen-2-ylsulfanylmethyl)heptanediamide (PubChem CID 59172378) has the molecular formula C24H32N2O4S2 and a molecular weight of 476.66 g/mol. Its IUPAC name is (2S,3R,6R)-6-benzyl-N-hydroxy-N'-methyl-3-(2-methylpropyl)-4-oxo-2-(thiophen-2-ylsulfanylmethyl)heptanediamide.

Molecular Properties

Compound Name(2S,3R,6R)-6-benzyl-N-hydroxy-N'-methyl-3-(2-methylpropyl)-4-oxo-2-(thiophen-2-ylsulfanylmethyl)heptanediamide
PubChem CID59172378
Molecular FormulaC24H32N2O4S2
Molecular Weight476.66 g/mol
Exact Mass476.18
IUPAC Name(2S,3R,6R)-6-benzyl-N-hydroxy-N'-methyl-3-(2-methylpropyl)-4-oxo-2-(thiophen-2-ylsulfanylmethyl)heptanediamide
SMILESCNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO)Cc1ccccc1
InChIInChI=1S/C24H32N2O4S2/c1-16(2)12-19(20(24(29)26-30)15-32-22-10-7-11-31-22)21(27)14-18(23(28)25-3)13-17-8-5-4-6-9-17/h4-11,16,18-20,30H,12-15H2,1-3H3,(H,25,28)(H,26,29)/t18-,19-,20+/m1/s1
InChIKeyFPSMXPGSVWPWCG-AQNXPRMDSA-N
XLogP4.19
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

Batimastat
CID 5362422
Batimastat (BB-94)
CID 2299
(2S,3R,6R)-6-benzyl-N-hydroxy-N'-methyl-3-(2-methylpropyl)-4-oxo-2-(phenylsulfanylmethyl)heptanediamide
CID 44268941
(2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-1-oxo-3-phenyl-1-thiophen-2-ylpropan-2-yl]-2-prop-2-enylbutanediamide
CID 44339554
(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide
CID 44342127
(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-(thiophen-2-ylsulfanylmethyl)butanediamide
CID 44342168
(2R,3S)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-N'-oxo-3-(thiophen-2-ylsulfanylmethyl)butanediamide
CID 23585835
(2R,3R)-N-hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide
CID 57248070
(2R,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide
CID 60800
(2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-(1-oxo-3-phenyl-1-thiophen-2-ylpropan-2-yl)-2-prop-2-enylbutanediamide
CID 9889580
N'-hydroxy-2-(2-methylpropyl)-N-[(4-thiophen-2-ylphenyl)methyl]butanediamide
CID 11279875
(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfonylmethyl)butanediamide
CID 15967169

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R)-6-benzyl-N-hydroxy-N'-methyl-3-(2-methylpropyl)-4-oxo-2-(thiophen-2-ylsulfanylmethyl)heptanediamide?
The IUPAC name of (2S,3R,6R)-6-benzyl-N-hydroxy-N'-methyl-3-(2-methylpropyl)-4-oxo-2-(thiophen-2-ylsulfanylmethyl)heptanediamide (CID 59172378) is (2S,3R,6R)-6-benzyl-N-hydroxy-N'-methyl-3-(2-methylpropyl)-4-oxo-2-(thiophen-2-ylsulfanylmethyl)heptanediamide.
What is the SMILES notation for (2S,3R,6R)-6-benzyl-N-hydroxy-N'-methyl-3-(2-methylpropyl)-4-oxo-2-(thiophen-2-ylsulfanylmethyl)heptanediamide?
The canonical SMILES for (2S,3R,6R)-6-benzyl-N-hydroxy-N'-methyl-3-(2-methylpropyl)-4-oxo-2-(thiophen-2-ylsulfanylmethyl)heptanediamide is CNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO)Cc1ccccc1.
What is the InChIKey of (2S,3R,6R)-6-benzyl-N-hydroxy-N'-methyl-3-(2-methylpropyl)-4-oxo-2-(thiophen-2-ylsulfanylmethyl)heptanediamide?
The InChIKey is FPSMXPGSVWPWCG-AQNXPRMDSA-N. The full InChI is InChI=1S/C24H32N2O4S2/c1-16(2)12-19(20(24(29)26-30)15-32-22-10-7-11-31-22)21(27)14-18(23(28)25-3)13-17-8-5-4-6-9-17/h4-11,16,18-20,30H,12-15H2,1-3H3,(H,25,28)(H,26,29)/t18-,19-,20+/m1/s1.
What are the key properties of (2S,3R,6R)-6-benzyl-N-hydroxy-N'-methyl-3-(2-methylpropyl)-4-oxo-2-(thiophen-2-ylsulfanylmethyl)heptanediamide?
(2S,3R,6R)-6-benzyl-N-hydroxy-N'-methyl-3-(2-methylpropyl)-4-oxo-2-(thiophen-2-ylsulfanylmethyl)heptanediamide has a molecular weight of 476.66 g/mol, XLogP of 4.19, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R)-6-benzyl-N-hydroxy-N'-methyl-3-(2-methylpropyl)-4-oxo-2-(thiophen-2-ylsulfanylmethyl)heptanediamide is sourced from PubChem (CID 59172378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).