(2S)-2-[[(4S)-3-(benzenesulfonyl)-1,3-oxazolidine-4-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-oxopentyl]phenyl]propanoic acid

C27H33N5O7S — CID 159027629

IUPAC(2S)-2-[[(4S)-3-(benzenesulfonyl)-1,3-oxazolidine-4-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-oxopentyl]phenyl]propanoic acid
SMILESO=C(CCCNC1=NCCN1)Cc1ccc(C[C@H](NC(=O)[C@@H]2COCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C27H33N5O7S/c33-21(5-4-12-28-27-29-13-14-30-27)15-19-8-10-20(11-9-19)16-23(26(35)36)31-25(34)24-17-39-18-32(24)40(37,38)22-6-2-1-3-7-22/h1-3,6-11,23-24H,4-5,12-18H2,(H,31,34)(H,35,36)(H2,28,29,30)/t23-,24-/m0/s1
InChIKeyQAZZCKQGXPFJPT-ZEQRLZLVSA-N
MW571.66 g/mol
LogP0.29
Rot. Bonds13

About (2S)-2-[[(4S)-3-(benzenesulfonyl)-1,3-oxazolidine-4-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-oxopentyl]phenyl]propanoic acid

(2S)-2-[[(4S)-3-(benzenesulfonyl)-1,3-oxazolidine-4-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-oxopentyl]phenyl]propanoic acid (PubChem CID 159027629) has the molecular formula C27H33N5O7S and a molecular weight of 571.66 g/mol. Its IUPAC name is (2S)-2-[[(4S)-3-(benzenesulfonyl)-1,3-oxazolidine-4-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-oxopentyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-3-(benzenesulfonyl)-1,3-oxazolidine-4-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-oxopentyl]phenyl]propanoic acid
PubChem CID159027629
Molecular FormulaC27H33N5O7S
Molecular Weight571.66 g/mol
Exact Mass571.21
IUPAC Name(2S)-2-[[(4S)-3-(benzenesulfonyl)-1,3-oxazolidine-4-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-oxopentyl]phenyl]propanoic acid
SMILESO=C(CCCNC1=NCCN1)Cc1ccc(C[C@H](NC(=O)[C@@H]2COCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C27H33N5O7S/c33-21(5-4-12-28-27-29-13-14-30-27)15-19-8-10-20(11-9-19)16-23(26(35)36)31-25(34)24-17-39-18-32(24)40(37,38)22-6-2-1-3-7-22/h1-3,6-11,23-24H,4-5,12-18H2,(H,31,34)(H,35,36)(H2,28,29,30)/t23-,24-/m0/s1
InChIKeyQAZZCKQGXPFJPT-ZEQRLZLVSA-N
XLogP0.29
TPSA166.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(4S)-3-(benzenesulfonyl)-1,3-oxazolidine-4-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-oxopentyl]phenyl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-3-(benzenesulfonyl)-1,3-oxazolidine-4-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-oxopentyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(4S)-3-(benzenesulfonyl)-1,3-oxazolidine-4-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-oxopentyl]phenyl]propanoic acid (CID 159027629) is (2S)-2-[[(4S)-3-(benzenesulfonyl)-1,3-oxazolidine-4-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-oxopentyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(4S)-3-(benzenesulfonyl)-1,3-oxazolidine-4-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-oxopentyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(4S)-3-(benzenesulfonyl)-1,3-oxazolidine-4-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-oxopentyl]phenyl]propanoic acid is O=C(CCCNC1=NCCN1)Cc1ccc(C[C@H](NC(=O)[C@@H]2COCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(4S)-3-(benzenesulfonyl)-1,3-oxazolidine-4-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-oxopentyl]phenyl]propanoic acid?
The InChIKey is QAZZCKQGXPFJPT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H33N5O7S/c33-21(5-4-12-28-27-29-13-14-30-27)15-19-8-10-20(11-9-19)16-23(26(35)36)31-25(34)24-17-39-18-32(24)40(37,38)22-6-2-1-3-7-22/h1-3,6-11,23-24H,4-5,12-18H2,(H,31,34)(H,35,36)(H2,28,29,30)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-3-(benzenesulfonyl)-1,3-oxazolidine-4-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-oxopentyl]phenyl]propanoic acid?
(2S)-2-[[(4S)-3-(benzenesulfonyl)-1,3-oxazolidine-4-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-oxopentyl]phenyl]propanoic acid has a molecular weight of 571.66 g/mol, XLogP of 0.29, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-3-(benzenesulfonyl)-1,3-oxazolidine-4-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-oxopentyl]phenyl]propanoic acid is sourced from PubChem (CID 159027629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).