(2S)-N-(3,4-dimethylphenyl)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide

C28H32N4O7 — CID 51361637

IUPAC(2S)-N-(3,4-dimethylphenyl)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide
SMILESCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1C
InChIInChI=1S/C28H32N4O7/c1-16-8-9-19(14-17(16)2)29-26(37)20(15-18-6-4-3-5-7-18)30-22(33)11-10-21-24(35)25(36)27(39-21)32-13-12-23(34)31-28(32)38/h3-9,12-14,20-21,24-25,27,35-36H,10-11,15H2,1-2H3,(H,29,37)(H,30,33)(H,31,34,38)/t20-,21+,24+,25+,27+/m0/s1
InChIKeySSDHOWZMIYYJQZ-JZSDKHIZSA-N
MW536.59 g/mol
LogP0.92
Rot. Bonds9

About (2S)-N-(3,4-dimethylphenyl)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide

(2S)-N-(3,4-dimethylphenyl)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide (PubChem CID 51361637) has the molecular formula C28H32N4O7 and a molecular weight of 536.59 g/mol. Its IUPAC name is (2S)-N-(3,4-dimethylphenyl)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dimethylphenyl)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide
PubChem CID51361637
Molecular FormulaC28H32N4O7
Molecular Weight536.59 g/mol
Exact Mass536.23
IUPAC Name(2S)-N-(3,4-dimethylphenyl)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide
SMILESCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1C
InChIInChI=1S/C28H32N4O7/c1-16-8-9-19(14-17(16)2)29-26(37)20(15-18-6-4-3-5-7-18)30-22(33)11-10-21-24(35)25(36)27(39-21)32-13-12-23(34)31-28(32)38/h3-9,12-14,20-21,24-25,27,35-36H,10-11,15H2,1-2H3,(H,29,37)(H,30,33)(H,31,34,38)/t20-,21+,24+,25+,27+/m0/s1
InChIKeySSDHOWZMIYYJQZ-JZSDKHIZSA-N
XLogP0.92
TPSA162.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 50.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-N-(3,4-dimethylphenyl)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dimethylphenyl)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(3,4-dimethylphenyl)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide (CID 51361637) is (2S)-N-(3,4-dimethylphenyl)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(3,4-dimethylphenyl)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(3,4-dimethylphenyl)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide is Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1C.
What is the InChIKey of (2S)-N-(3,4-dimethylphenyl)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide?
The InChIKey is SSDHOWZMIYYJQZ-JZSDKHIZSA-N. The full InChI is InChI=1S/C28H32N4O7/c1-16-8-9-19(14-17(16)2)29-26(37)20(15-18-6-4-3-5-7-18)30-22(33)11-10-21-24(35)25(36)27(39-21)32-13-12-23(34)31-28(32)38/h3-9,12-14,20-21,24-25,27,35-36H,10-11,15H2,1-2H3,(H,29,37)(H,30,33)(H,31,34,38)/t20-,21+,24+,25+,27+/m0/s1.
What are the key properties of (2S)-N-(3,4-dimethylphenyl)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide?
(2S)-N-(3,4-dimethylphenyl)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide has a molecular weight of 536.59 g/mol, XLogP of 0.92, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dimethylphenyl)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide is sourced from PubChem (CID 51361637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).