(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanoic acid

C40H55N5O4S — CID 121407038

About (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanoic acid

(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanoic acid (PubChem CID 121407038) has the molecular formula C40H55N5O4S and a molecular weight of 701.98 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanoic acid
• PubChem CID: 121407038
• Molecular Formula: C40H55N5O4S
• Molecular Weight: 701.98 g/mol
• Exact Mass: 701.40
• IUPAC Name: (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanoic acid
• SMILES: CCCC1CCC(C2CCN(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N[C@H](CC)C(=O)O)cc4)nc3)CC2)CC1
• InChI: InChI=1S/C40H55N5O4S/c1-6-8-26-9-13-28(14-10-26)29-19-21-45(22-20-29)31-24-41-36(42-25-31)30-15-11-27(12-16-30)23-33(37(46)43-32(7-2)39(48)49)44-38(47)34-17-18-35(50-34)40(3,4)5/h11-12,15-18,24-26,28-29,32-33H,6-10,13-14,19-23H2,1-5H3,(H,43,46)(H,44,47)(H,48,49)/t26?,28?,32-,33+/m1/s1
• InChIKey: NLIICOBDRZTHTN-NMEBHPHHSA-N
• XLogP: 7.65
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.98
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanoic acid (CID 121407038) is (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanoic acid.

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

The canonical SMILES for (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanoic acid is CCCC1CCC(C2CCN(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N[C@H](CC)C(=O)O)cc4)nc3)CC2)CC1.

What is the InChIKey of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanoic acid?

The InChIKey is NLIICOBDRZTHTN-NMEBHPHHSA-N. The full InChI is InChI=1S/C40H55N5O4S/c1-6-8-26-9-13-28(14-10-26)29-19-21-45(22-20-29)31-24-41-36(42-25-31)30-15-11-27(12-16-30)23-33(37(46)43-32(7-2)39(48)49)44-38(47)34-17-18-35(50-34)40(3,4)5/h11-12,15-18,24-26,28-29,32-33H,6-10,13-14,19-23H2,1-5H3,(H,43,46)(H,44,47)(H,48,49)/t26?,28?,32-,33+/m1/s1.

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

(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanoic acid has a molecular weight of 701.98 g/mol, XLogP of 7.65, 13 rotatable bonds, 3 hydrogen bond donors, and 7 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-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanoic acid is sourced from PubChem (CID 121407038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).