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

C39H40F2N4O5S — CID 155085084

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

(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(1,1-difluoroethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid (PubChem CID 155085084) has the molecular formula C39H40F2N4O5S and a molecular weight of 714.84 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(1,1-difluoroethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(1,1-difluoroethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid
• PubChem CID: 155085084
• Molecular Formula: C39H40F2N4O5S
• Molecular Weight: 714.84 g/mol
• Exact Mass: 714.27
• IUPAC Name: (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(1,1-difluoroethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid
• SMILES: C[C@@H](NC(O)[C@H](Cc1ccc(-c2ncc(-c3ccc(-c4ccc(OC(C)(F)F)cc4)cc3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O
• InChI: InChI=1S/C39H40F2N4O5S/c1-23(37(48)49)44-35(46)31(45-36(47)32-18-19-33(51-32)38(2,3)4)20-24-6-8-28(9-7-24)34-42-21-29(22-43-34)27-12-10-25(11-13-27)26-14-16-30(17-15-26)50-39(5,40)41/h6-19,21-23,31,35,44,46H,20H2,1-5H3,(H,45,47)(H,48,49)/t23-,31+,35?/m1/s1
• InChIKey: CTMTUMXZEZDQBS-BBBPZHPBSA-N
• XLogP: 7.55
• TPSA: 133.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.84
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(1,1-difluoroethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid (CID 155085084) is (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(1,1-difluoroethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid.

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

The canonical SMILES for (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(1,1-difluoroethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid is C[C@@H](NC(O)[C@H](Cc1ccc(-c2ncc(-c3ccc(-c4ccc(OC(C)(F)F)cc4)cc3)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-(1,1-difluoroethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid?

The InChIKey is CTMTUMXZEZDQBS-BBBPZHPBSA-N. The full InChI is InChI=1S/C39H40F2N4O5S/c1-23(37(48)49)44-35(46)31(45-36(47)32-18-19-33(51-32)38(2,3)4)20-24-6-8-28(9-7-24)34-42-21-29(22-43-34)27-12-10-25(11-13-27)26-14-16-30(17-15-26)50-39(5,40)41/h6-19,21-23,31,35,44,46H,20H2,1-5H3,(H,45,47)(H,48,49)/t23-,31+,35?/m1/s1.

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

(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(1,1-difluoroethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid has a molecular weight of 714.84 g/mol, XLogP of 7.55, 13 rotatable bonds, 4 hydrogen bond donors, and 8 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-(1,1-difluoroethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid is sourced from PubChem (CID 155085084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).