(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide

C33H40N4O5S — CID 91930897

IUPAC(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSCC(N=O)c1ccc(-c2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C33H40N4O5S/c1-22(2)18-27(31(38)35-29(33(40)34-3)19-23-10-6-4-7-11-23)28(32(39)37-42)20-43-21-30(36-41)26-16-14-25(15-17-26)24-12-8-5-9-13-24/h4-17,22,27-30,42H,18-21H2,1-3H3,(H,34,40)(H,35,38)(H,37,39)/t27-,28+,29+,30?/m1/s1
InChIKeyVUOYXAHTJMIVRD-VRLMGCJKSA-N
MW604.77 g/mol
LogP5.15
Rot. Bonds16

About (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide

(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide (PubChem CID 91930897) has the molecular formula C33H40N4O5S and a molecular weight of 604.77 g/mol. Its IUPAC name is (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide.

Molecular Properties

Compound Name(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide
PubChem CID91930897
Molecular FormulaC33H40N4O5S
Molecular Weight604.77 g/mol
Exact Mass604.27
IUPAC Name(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSCC(N=O)c1ccc(-c2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C33H40N4O5S/c1-22(2)18-27(31(38)35-29(33(40)34-3)19-23-10-6-4-7-11-23)28(32(39)37-42)20-43-21-30(36-41)26-16-14-25(15-17-26)24-12-8-5-9-13-24/h4-17,22,27-30,42H,18-21H2,1-3H3,(H,34,40)(H,35,38)(H,37,39)/t27-,28+,29+,30?/m1/s1
InChIKeyVUOYXAHTJMIVRD-VRLMGCJKSA-N
XLogP5.15
TPSA136.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.77
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-[(2-nitroso-2-phenylethyl)sulfanylmethyl]butanediamide
CID 91930899
(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide
CID 142263237
(2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 59104901
(2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide
CID 135764051
2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate
CID 10453253
(2S)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-phenylethanethioyl)amino]pentanamide
CID 18394512
2-methoxyethyl (2R)-2-[[(2R)-2-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 59914943
2-methoxyethyl (2S)-2-[[(2R)-2-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 59050300
[[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid
CID 58582917
2-[[(2S)-2-[[(2R)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfinic acid
CID 89342881

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide?
The IUPAC name of (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide (CID 91930897) is (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide.
What is the SMILES notation for (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide?
The canonical SMILES for (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSCC(N=O)c1ccc(-c2ccccc2)cc1)C(=O)NO.
What is the InChIKey of (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide?
The InChIKey is VUOYXAHTJMIVRD-VRLMGCJKSA-N. The full InChI is InChI=1S/C33H40N4O5S/c1-22(2)18-27(31(38)35-29(33(40)34-3)19-23-10-6-4-7-11-23)28(32(39)37-42)20-43-21-30(36-41)26-16-14-25(15-17-26)24-12-8-5-9-13-24/h4-17,22,27-30,42H,18-21H2,1-3H3,(H,34,40)(H,35,38)(H,37,39)/t27-,28+,29+,30?/m1/s1.
What are the key properties of (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide?
(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide has a molecular weight of 604.77 g/mol, XLogP of 5.15, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide is sourced from PubChem (CID 91930897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).