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

C27H37N3O5 — CID 122593184

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

(3R)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid (PubChem CID 122593184) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is (3R)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
• PubChem CID: 122593184
• Molecular Formula: C27H37N3O5
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.27
• IUPAC Name: (3R)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
• SMILES: CCOc1ccc(NC(=O)Nc2cc([C@H](CC)CC(=O)O)ccc2N2CCC[C@H]2C(C)(C)O)cc1
• InChI: InChI=1S/C27H37N3O5/c1-5-18(17-25(31)32)19-9-14-23(30-15-7-8-24(30)27(3,4)34)22(16-19)29-26(33)28-20-10-12-21(13-11-20)35-6-2/h9-14,16,18,24,34H,5-8,15,17H2,1-4H3,(H,31,32)(H2,28,29,33)/t18-,24+/m1/s1
• InChIKey: ZRCQURUCGCSBAD-KOSHJBKYSA-N
• XLogP: 5.44
• TPSA: 111.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid (CID 122593184) is (3R)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid.

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

The canonical SMILES for (3R)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid is CCOc1ccc(NC(=O)Nc2cc([C@H](CC)CC(=O)O)ccc2N2CCC[C@H]2C(C)(C)O)cc1.

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

The InChIKey is ZRCQURUCGCSBAD-KOSHJBKYSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-5-18(17-25(31)32)19-9-14-23(30-15-7-8-24(30)27(3,4)34)22(16-19)29-26(33)28-20-10-12-21(13-11-20)35-6-2/h9-14,16,18,24,34H,5-8,15,17H2,1-4H3,(H,31,32)(H2,28,29,33)/t18-,24+/m1/s1.

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

(3R)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid has a molecular weight of 483.61 g/mol, XLogP of 5.44, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid is sourced from PubChem (CID 122593184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).