(3S)-3-(cyclopenten-1-ylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide

C30H42N4O8 — CID 140658986

About (3S)-3-(cyclopenten-1-ylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide

(3S)-3-(cyclopenten-1-ylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide (PubChem CID 140658986) has the molecular formula C30H42N4O8 and a molecular weight of 586.69 g/mol. Its IUPAC name is (3S)-3-(cyclopenten-1-ylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide.

Molecular Properties

• Compound Name: (3S)-3-(cyclopenten-1-ylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide
• PubChem CID: 140658986
• Molecular Formula: C30H42N4O8
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.30
• IUPAC Name: (3S)-3-(cyclopenten-1-ylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide
• SMILES: COc1ccc(CC(NC(=O)[C@H](C)NC(=O)CN2CCOCC2)(C(N)=O)[C@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1O
• InChI: InChI=1S/C30H42N4O8/c1-19(32-25(36)17-34-10-12-41-13-11-34)27(38)33-30(28(31)39,16-21-8-9-24(40-3)23(35)15-21)22(14-20-6-4-5-7-20)26(37)29(2)18-42-29/h6,8-9,15,19,22,35H,4-5,7,10-14,16-18H2,1-3H3,(H2,31,39)(H,32,36)(H,33,38)/t19-,22+,29+,30?/m0/s1
• InChIKey: VAYVBELVVKABLM-JWWICOHBSA-N
• XLogP: 0.60
• TPSA: 172.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 (3S)-3-(cyclopenten-1-ylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide?

The IUPAC name of (3S)-3-(cyclopenten-1-ylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide (CID 140658986) is (3S)-3-(cyclopenten-1-ylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide.

What is the SMILES notation for (3S)-3-(cyclopenten-1-ylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide?

The canonical SMILES for (3S)-3-(cyclopenten-1-ylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide is COc1ccc(CC(NC(=O)[C@H](C)NC(=O)CN2CCOCC2)(C(N)=O)[C@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1O.

What is the InChIKey of (3S)-3-(cyclopenten-1-ylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide?

The InChIKey is VAYVBELVVKABLM-JWWICOHBSA-N. The full InChI is InChI=1S/C30H42N4O8/c1-19(32-25(36)17-34-10-12-41-13-11-34)27(38)33-30(28(31)39,16-21-8-9-24(40-3)23(35)15-21)22(14-20-6-4-5-7-20)26(37)29(2)18-42-29/h6,8-9,15,19,22,35H,4-5,7,10-14,16-18H2,1-3H3,(H2,31,39)(H,32,36)(H,33,38)/t19-,22+,29+,30?/m0/s1.

What are the key properties of (3S)-3-(cyclopenten-1-ylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide?

(3S)-3-(cyclopenten-1-ylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide has a molecular weight of 586.69 g/mol, XLogP of 0.60, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(cyclopenten-1-ylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide is sourced from PubChem (CID 140658986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).