(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]phenyl]propanoic acid

C32H43N5O6S2 — CID 158776939

IUPAC(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]phenyl]propanoic acid
SMILESCCC1SC(C)(C)[C@@H](C(=O)N[C@@H](Cc2ccc(CC(=O)CCCNC3=NCCCN3)cc2)C(=O)O)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H43N5O6S2/c1-4-27-37(45(42,43)25-11-6-5-7-12-25)28(32(2,3)44-27)29(39)36-26(30(40)41)21-23-15-13-22(14-16-23)20-24(38)10-8-17-33-31-34-18-9-19-35-31/h5-7,11-16,26-28H,4,8-10,17-21H2,1-3H3,(H,36,39)(H,40,41)(H2,33,34,35)/t26-,27?,28+/m0/s1
InChIKeyPVOKDIWHJDKMFI-RSTHSURTSA-N
MW657.86 g/mol
LogP2.95
Rot. Bonds14

About (2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]phenyl]propanoic acid

(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]phenyl]propanoic acid (PubChem CID 158776939) has the molecular formula C32H43N5O6S2 and a molecular weight of 657.86 g/mol. Its IUPAC name is (2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]phenyl]propanoic acid
PubChem CID158776939
Molecular FormulaC32H43N5O6S2
Molecular Weight657.86 g/mol
Exact Mass657.27
IUPAC Name(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]phenyl]propanoic acid
SMILESCCC1SC(C)(C)[C@@H](C(=O)N[C@@H](Cc2ccc(CC(=O)CCCNC3=NCCCN3)cc2)C(=O)O)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H43N5O6S2/c1-4-27-37(45(42,43)25-11-6-5-7-12-25)28(32(2,3)44-27)29(39)36-26(30(40)41)21-23-15-13-22(14-16-23)20-24(38)10-8-17-33-31-34-18-9-19-35-31/h5-7,11-16,26-28H,4,8-10,17-21H2,1-3H3,(H,36,39)(H,40,41)(H2,33,34,35)/t26-,27?,28+/m0/s1
InChIKeyPVOKDIWHJDKMFI-RSTHSURTSA-N
XLogP2.95
TPSA157.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.86
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]phenyl]propanoic acid (CID 158776939) is (2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]phenyl]propanoic acid is CCC1SC(C)(C)[C@@H](C(=O)N[C@@H](Cc2ccc(CC(=O)CCCNC3=NCCCN3)cc2)C(=O)O)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]phenyl]propanoic acid?
The InChIKey is PVOKDIWHJDKMFI-RSTHSURTSA-N. The full InChI is InChI=1S/C32H43N5O6S2/c1-4-27-37(45(42,43)25-11-6-5-7-12-25)28(32(2,3)44-27)29(39)36-26(30(40)41)21-23-15-13-22(14-16-23)20-24(38)10-8-17-33-31-34-18-9-19-35-31/h5-7,11-16,26-28H,4,8-10,17-21H2,1-3H3,(H,36,39)(H,40,41)(H2,33,34,35)/t26-,27?,28+/m0/s1.
What are the key properties of (2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]phenyl]propanoic acid?
(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]phenyl]propanoic acid has a molecular weight of 657.86 g/mol, XLogP of 2.95, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]phenyl]propanoic acid is sourced from PubChem (CID 158776939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).