(3R)-N'-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]-2-(2-hydroxypropan-2-yl)-3-methylbutanediamide

C29H41N3O8 — CID 140699636

About (3R)-N'-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]-2-(2-hydroxypropan-2-yl)-3-methylbutanediamide

(3R)-N'-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]-2-(2-hydroxypropan-2-yl)-3-methylbutanediamide (PubChem CID 140699636) has the molecular formula C29H41N3O8 and a molecular weight of 559.66 g/mol. Its IUPAC name is (3R)-N'-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]-2-(2-hydroxypropan-2-yl)-3-methylbutanediamide.

Molecular Properties

• Compound Name: (3R)-N'-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]-2-(2-hydroxypropan-2-yl)-3-methylbutanediamide
• PubChem CID: 140699636
• Molecular Formula: C29H41N3O8
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.29
• IUPAC Name: (3R)-N'-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]-2-(2-hydroxypropan-2-yl)-3-methylbutanediamide
• SMILES: COc1ccc(C[C@H](NC(=O)[C@H](C)C(C(N)=O)C(C)(C)O)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1O
• InChI: InChI=1S/C29H41N3O8/c1-16(23(25(30)35)28(2,3)38)26(36)32-20(13-18-10-11-22(39-5)21(33)14-18)27(37)31-19(12-17-8-6-7-9-17)24(34)29(4)15-40-29/h8,10-11,14,16,19-20,23,33,38H,6-7,9,12-13,15H2,1-5H3,(H2,30,35)(H,31,37)(H,32,36)/t16-,19+,20+,23?,29-/m1/s1
• InChIKey: GKSOJLIQAOOFTF-UUGYXDOMSA-N
• XLogP: 1.28
• TPSA: 180.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]-2-(2-hydroxypropan-2-yl)-3-methylbutanediamide?

The IUPAC name of (3R)-N'-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]-2-(2-hydroxypropan-2-yl)-3-methylbutanediamide (CID 140699636) is (3R)-N'-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]-2-(2-hydroxypropan-2-yl)-3-methylbutanediamide.

What is the SMILES notation for (3R)-N'-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]-2-(2-hydroxypropan-2-yl)-3-methylbutanediamide?

The canonical SMILES for (3R)-N'-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]-2-(2-hydroxypropan-2-yl)-3-methylbutanediamide is COc1ccc(C[C@H](NC(=O)[C@H](C)C(C(N)=O)C(C)(C)O)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1O.

What is the InChIKey of (3R)-N'-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]-2-(2-hydroxypropan-2-yl)-3-methylbutanediamide?

The InChIKey is GKSOJLIQAOOFTF-UUGYXDOMSA-N. The full InChI is InChI=1S/C29H41N3O8/c1-16(23(25(30)35)28(2,3)38)26(36)32-20(13-18-10-11-22(39-5)21(33)14-18)27(37)31-19(12-17-8-6-7-9-17)24(34)29(4)15-40-29/h8,10-11,14,16,19-20,23,33,38H,6-7,9,12-13,15H2,1-5H3,(H2,30,35)(H,31,37)(H,32,36)/t16-,19+,20+,23?,29-/m1/s1.

What are the key properties of (3R)-N'-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]-2-(2-hydroxypropan-2-yl)-3-methylbutanediamide?

(3R)-N'-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]-2-(2-hydroxypropan-2-yl)-3-methylbutanediamide has a molecular weight of 559.66 g/mol, XLogP of 1.28, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N'-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]-2-(2-hydroxypropan-2-yl)-3-methylbutanediamide is sourced from PubChem (CID 140699636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).