(3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid

C26H35N3O4 — CID 122594361

About (3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid

(3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid (PubChem CID 122594361) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is (3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
• PubChem CID: 122594361
• Molecular Formula: C26H35N3O4
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.26
• IUPAC Name: (3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
• SMILES: CC[C@H](CC(=O)O)c1ccc(N2CCC[C@H]2C(C)(C)O)c(NC(=O)Nc2ccc(C)cc2)c1
• InChI: InChI=1S/C26H35N3O4/c1-5-18(16-24(30)31)19-10-13-22(29-14-6-7-23(29)26(3,4)33)21(15-19)28-25(32)27-20-11-8-17(2)9-12-20/h8-13,15,18,23,33H,5-7,14,16H2,1-4H3,(H,30,31)(H2,27,28,32)/t18-,23+/m1/s1
• InChIKey: USRUJAAZEHNZQQ-JPYJTQIMSA-N
• XLogP: 5.35
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?

The IUPAC name of (3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid (CID 122594361) is (3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid.

What is the SMILES notation for (3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?

The canonical SMILES for (3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid is CC[C@H](CC(=O)O)c1ccc(N2CCC[C@H]2C(C)(C)O)c(NC(=O)Nc2ccc(C)cc2)c1.

What is the InChIKey of (3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?

The InChIKey is USRUJAAZEHNZQQ-JPYJTQIMSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-5-18(16-24(30)31)19-10-13-22(29-14-6-7-23(29)26(3,4)33)21(15-19)28-25(32)27-20-11-8-17(2)9-12-20/h8-13,15,18,23,33H,5-7,14,16H2,1-4H3,(H,30,31)(H2,27,28,32)/t18-,23+/m1/s1.

What are the key properties of (3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?

(3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid has a molecular weight of 453.58 g/mol, XLogP of 5.35, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid is sourced from PubChem (CID 122594361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).