(2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid

C33H32N4O11S — CID 57328025

IUPAC(2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N2C(=O)OC[C@H]2C(=O)NC(Cc2ccccc2)C(=O)N2C(=O)OC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C33H32N4O11S/c1-20-12-14-23(15-13-20)49(45,46)37-27(19-48-33(37)44)29(39)34-24(16-21-8-4-2-5-9-21)30(40)36-26(18-47-32(36)43)28(38)35-25(31(41)42)17-22-10-6-3-7-11-22/h2-15,24-27H,16-19H2,1H3,(H,34,39)(H,35,38)(H,41,42)/t24?,25-,26-,27-/m0/s1
InChIKeySASBNGGKJKXLCL-CZEMMQRTSA-N
MW692.70 g/mol
LogP1.39
Rot. Bonds12

About (2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 57328025) has the molecular formula C33H32N4O11S and a molecular weight of 692.70 g/mol. Its IUPAC name is (2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID57328025
Molecular FormulaC33H32N4O11S
Molecular Weight692.70 g/mol
Exact Mass692.18
IUPAC Name(2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N2C(=O)OC[C@H]2C(=O)NC(Cc2ccccc2)C(=O)N2C(=O)OC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C33H32N4O11S/c1-20-12-14-23(15-13-20)49(45,46)37-27(19-48-33(37)44)29(39)34-24(16-21-8-4-2-5-9-21)30(40)36-26(18-47-32(36)43)28(38)35-25(31(41)42)17-22-10-6-3-7-11-22/h2-15,24-27H,16-19H2,1H3,(H,34,39)(H,35,38)(H,41,42)/t24?,25-,26-,27-/m0/s1
InChIKeySASBNGGKJKXLCL-CZEMMQRTSA-N
XLogP1.39
TPSA205.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.70
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 56590691
(4S)-3-[(2S)-2-acetamido-3-phenylpropanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 162410531
3-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
CID 15881202
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 18714233
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 102114055
4-[(1R)-1-bromo-3-phenylpropyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 164684995
2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid
CID 54558622
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 10077612
2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid
CID 70052548

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid (CID 57328025) is (2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid is Cc1ccc(S(=O)(=O)N2C(=O)OC[C@H]2C(=O)NC(Cc2ccccc2)C(=O)N2C(=O)OC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is SASBNGGKJKXLCL-CZEMMQRTSA-N. The full InChI is InChI=1S/C33H32N4O11S/c1-20-12-14-23(15-13-20)49(45,46)37-27(19-48-33(37)44)29(39)34-24(16-21-8-4-2-5-9-21)30(40)36-26(18-47-32(36)43)28(38)35-25(31(41)42)17-22-10-6-3-7-11-22/h2-15,24-27H,16-19H2,1H3,(H,34,39)(H,35,38)(H,41,42)/t24?,25-,26-,27-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 692.70 g/mol, XLogP of 1.39, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 57328025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).