(3S)-3-(cyclopentylmethyl)-2-[(4-methoxyphenyl)methyl]-2-[[(2R)-2-(3-methoxypropanoylamino)propanoyl]amino]-4-[(2R)-2-methyloxiran-2-yl]-4-oxobutanamide

C28H41N3O7 — CID 140699615

About (3S)-3-(cyclopentylmethyl)-2-[(4-methoxyphenyl)methyl]-2-[[(2R)-2-(3-methoxypropanoylamino)propanoyl]amino]-4-[(2R)-2-methyloxiran-2-yl]-4-oxobutanamide

(3S)-3-(cyclopentylmethyl)-2-[(4-methoxyphenyl)methyl]-2-[[(2R)-2-(3-methoxypropanoylamino)propanoyl]amino]-4-[(2R)-2-methyloxiran-2-yl]-4-oxobutanamide (PubChem CID 140699615) has the molecular formula C28H41N3O7 and a molecular weight of 531.65 g/mol. Its IUPAC name is (3S)-3-(cyclopentylmethyl)-2-[(4-methoxyphenyl)methyl]-2-[[(2R)-2-(3-methoxypropanoylamino)propanoyl]amino]-4-[(2R)-2-methyloxiran-2-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: (3S)-3-(cyclopentylmethyl)-2-[(4-methoxyphenyl)methyl]-2-[[(2R)-2-(3-methoxypropanoylamino)propanoyl]amino]-4-[(2R)-2-methyloxiran-2-yl]-4-oxobutanamide
• PubChem CID: 140699615
• Molecular Formula: C28H41N3O7
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.29
• IUPAC Name: (3S)-3-(cyclopentylmethyl)-2-[(4-methoxyphenyl)methyl]-2-[[(2R)-2-(3-methoxypropanoylamino)propanoyl]amino]-4-[(2R)-2-methyloxiran-2-yl]-4-oxobutanamide
• SMILES: COCCC(=O)N[C@H](C)C(=O)NC(Cc1ccc(OC)cc1)(C(N)=O)[C@H](CC1CCCC1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C28H41N3O7/c1-18(30-23(32)13-14-36-3)25(34)31-28(26(29)35,16-20-9-11-21(37-4)12-10-20)22(15-19-7-5-6-8-19)24(33)27(2)17-38-27/h9-12,18-19,22H,5-8,13-17H2,1-4H3,(H2,29,35)(H,30,32)(H,31,34)/t18-,22-,27-,28?/m1/s1
• InChIKey: IVBQBUXQKITJJQ-HPPOFJDUSA-N
• XLogP: 1.67
• TPSA: 149.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclopentylmethyl)-2-[(4-methoxyphenyl)methyl]-2-[[(2R)-2-(3-methoxypropanoylamino)propanoyl]amino]-4-[(2R)-2-methyloxiran-2-yl]-4-oxobutanamide?

The IUPAC name of (3S)-3-(cyclopentylmethyl)-2-[(4-methoxyphenyl)methyl]-2-[[(2R)-2-(3-methoxypropanoylamino)propanoyl]amino]-4-[(2R)-2-methyloxiran-2-yl]-4-oxobutanamide (CID 140699615) is (3S)-3-(cyclopentylmethyl)-2-[(4-methoxyphenyl)methyl]-2-[[(2R)-2-(3-methoxypropanoylamino)propanoyl]amino]-4-[(2R)-2-methyloxiran-2-yl]-4-oxobutanamide.

What is the SMILES notation for (3S)-3-(cyclopentylmethyl)-2-[(4-methoxyphenyl)methyl]-2-[[(2R)-2-(3-methoxypropanoylamino)propanoyl]amino]-4-[(2R)-2-methyloxiran-2-yl]-4-oxobutanamide?

The canonical SMILES for (3S)-3-(cyclopentylmethyl)-2-[(4-methoxyphenyl)methyl]-2-[[(2R)-2-(3-methoxypropanoylamino)propanoyl]amino]-4-[(2R)-2-methyloxiran-2-yl]-4-oxobutanamide is COCCC(=O)N[C@H](C)C(=O)NC(Cc1ccc(OC)cc1)(C(N)=O)[C@H](CC1CCCC1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (3S)-3-(cyclopentylmethyl)-2-[(4-methoxyphenyl)methyl]-2-[[(2R)-2-(3-methoxypropanoylamino)propanoyl]amino]-4-[(2R)-2-methyloxiran-2-yl]-4-oxobutanamide?

The InChIKey is IVBQBUXQKITJJQ-HPPOFJDUSA-N. The full InChI is InChI=1S/C28H41N3O7/c1-18(30-23(32)13-14-36-3)25(34)31-28(26(29)35,16-20-9-11-21(37-4)12-10-20)22(15-19-7-5-6-8-19)24(33)27(2)17-38-27/h9-12,18-19,22H,5-8,13-17H2,1-4H3,(H2,29,35)(H,30,32)(H,31,34)/t18-,22-,27-,28?/m1/s1.

What are the key properties of (3S)-3-(cyclopentylmethyl)-2-[(4-methoxyphenyl)methyl]-2-[[(2R)-2-(3-methoxypropanoylamino)propanoyl]amino]-4-[(2R)-2-methyloxiran-2-yl]-4-oxobutanamide?

(3S)-3-(cyclopentylmethyl)-2-[(4-methoxyphenyl)methyl]-2-[[(2R)-2-(3-methoxypropanoylamino)propanoyl]amino]-4-[(2R)-2-methyloxiran-2-yl]-4-oxobutanamide has a molecular weight of 531.65 g/mol, XLogP of 1.67, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(cyclopentylmethyl)-2-[(4-methoxyphenyl)methyl]-2-[[(2R)-2-(3-methoxypropanoylamino)propanoyl]amino]-4-[(2R)-2-methyloxiran-2-yl]-4-oxobutanamide is sourced from PubChem (CID 140699615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).