(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

C33H38N4O4S — CID 118894859

About (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 118894859) has the molecular formula C33H38N4O4S and a molecular weight of 586.76 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• PubChem CID: 118894859
• Molecular Formula: C33H38N4O4S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.26
• IUPAC Name: (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• SMILES: C[C@@H](NC(=O)[C@H](Cc1ccc(-c2ncc(C3=CCC(C)(C)C=C3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O
• InChI: InChI=1S/C33H38N4O4S/c1-20(31(40)41)36-29(38)25(37-30(39)26-11-12-27(42-26)32(2,3)4)17-21-7-9-23(10-8-21)28-34-18-24(19-35-28)22-13-15-33(5,6)16-14-22/h7-15,18-20,25H,16-17H2,1-6H3,(H,36,38)(H,37,39)(H,40,41)/t20-,25+/m1/s1
• InChIKey: ZMBQYLSDNYTMCR-NLFFAJNJSA-N
• XLogP: 5.80
• TPSA: 121.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 118894859) is (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is C[C@@H](NC(=O)[C@H](Cc1ccc(-c2ncc(C3=CCC(C)(C)C=C3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The InChIKey is ZMBQYLSDNYTMCR-NLFFAJNJSA-N. The full InChI is InChI=1S/C33H38N4O4S/c1-20(31(40)41)36-29(38)25(37-30(39)26-11-12-27(42-26)32(2,3)4)17-21-7-9-23(10-8-21)28-34-18-24(19-35-28)22-13-15-33(5,6)16-14-22/h7-15,18-20,25H,16-17H2,1-6H3,(H,36,38)(H,37,39)(H,40,41)/t20-,25+/m1/s1.

What are the key properties of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 586.76 g/mol, XLogP of 5.80, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 118894859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).