sodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate

C35H37N2NaO8S — CID 23693616

IUPACsodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate
SMILESCOc1ccc(C(=O)[C@H](Cc2ccc(S(=O)(=O)[O-])cc2)NC(=O)[C@@H](CC(C)C)C(Cc2ccc3ccccc3c2)C(=O)NO)cc1.[Na+]
InChIInChI=1S/C35H38N2O8S.Na/c1-22(2)18-30(31(35(40)37-41)20-24-8-11-25-6-4-5-7-27(25)19-24)34(39)36-32(33(38)26-12-14-28(45-3)15-13-26)21-23-9-16-29(17-10-23)46(42,43)44;/h4-17,19,22,30-32,41H,18,20-21H2,1-3H3,(H,36,39)(H,37,40)(H,42,43,44);/q;+1/p-1/t30-,31?,32-;/m0./s1
InChIKeyOETYEMKHYQUIHB-QNEQGUTJSA-M
MW668.74 g/mol
LogP1.69
Rot. Bonds14

About sodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate

sodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate (PubChem CID 23693616) has the molecular formula C35H37N2NaO8S and a molecular weight of 668.74 g/mol. Its IUPAC name is sodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate
PubChem CID23693616
Molecular FormulaC35H37N2NaO8S
Molecular Weight668.74 g/mol
Exact Mass668.22
IUPAC Namesodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate
SMILESCOc1ccc(C(=O)[C@H](Cc2ccc(S(=O)(=O)[O-])cc2)NC(=O)[C@@H](CC(C)C)C(Cc2ccc3ccccc3c2)C(=O)NO)cc1.[Na+]
InChIInChI=1S/C35H38N2O8S.Na/c1-22(2)18-30(31(35(40)37-41)20-24-8-11-25-6-4-5-7-27(25)19-24)34(39)36-32(33(38)26-12-14-28(45-3)15-13-26)21-23-9-16-29(17-10-23)46(42,43)44;/h4-17,19,22,30-32,41H,18,20-21H2,1-3H3,(H,36,39)(H,37,40)(H,42,43,44);/q;+1/p-1/t30-,31?,32-;/m0./s1
InChIKeyOETYEMKHYQUIHB-QNEQGUTJSA-M
XLogP1.69
TPSA161.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.74
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate with MolForge

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Related Compounds

sodium 4-[(2S)-3-(furan-2-yl)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-oxopropyl]benzenesulfonate
CID 23689050
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
(2S,3R)-3-chloro-N-[(2S)-1-(ethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 25176982
N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(naphthalen-2-ylmethyl)butanediamide
CID 74999760
sodium 3-[4-[(2R)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]propane-1-sulfonate
CID 58582914
N'-hydroxy-N-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 87854664
(2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide
CID 135764051
(2R)-N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 87854627
2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione
CID 14434324
(2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid
CID 67912476
N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68553893
1-(4-methoxyphenyl)-2-(methylamino)-3-phenylpropan-1-one
CID 153316064

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate?
The IUPAC name of sodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate (CID 23693616) is sodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate?
The canonical SMILES for sodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate is COc1ccc(C(=O)[C@H](Cc2ccc(S(=O)(=O)[O-])cc2)NC(=O)[C@@H](CC(C)C)C(Cc2ccc3ccccc3c2)C(=O)NO)cc1.[Na+].
What is the InChIKey of sodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate?
The InChIKey is OETYEMKHYQUIHB-QNEQGUTJSA-M. The full InChI is InChI=1S/C35H38N2O8S.Na/c1-22(2)18-30(31(35(40)37-41)20-24-8-11-25-6-4-5-7-27(25)19-24)34(39)36-32(33(38)26-12-14-28(45-3)15-13-26)21-23-9-16-29(17-10-23)46(42,43)44;/h4-17,19,22,30-32,41H,18,20-21H2,1-3H3,(H,36,39)(H,37,40)(H,42,43,44);/q;+1/p-1/t30-,31?,32-;/m0./s1.
What are the key properties of sodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate?
sodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate has a molecular weight of 668.74 g/mol, XLogP of 1.69, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate is sourced from PubChem (CID 23693616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).