(2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide

C29H42N4O7 — CID 142800092

About (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide

(2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide (PubChem CID 142800092) has the molecular formula C29H42N4O7 and a molecular weight of 558.68 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide
• PubChem CID: 142800092
• Molecular Formula: C29H42N4O7
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.31
• IUPAC Name: (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide
• SMILES: C[C@H](NC(=O)CC1CNCCO1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCC1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C29H42N4O7/c1-18(31-25(35)15-22-16-30-11-12-39-22)27(37)33-24(14-20-7-9-21(34)10-8-20)28(38)32-23(13-19-5-3-4-6-19)26(36)29(2)17-40-29/h7-10,18-19,22-24,30,34H,3-6,11-17H2,1-2H3,(H,31,35)(H,32,38)(H,33,37)/t18-,22?,23-,24-,29+/m0/s1
• InChIKey: IPKWWGUGHDMEGA-UMHJAGMDSA-N
• XLogP: 0.73
• TPSA: 158.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide (CID 142800092) is (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide is C[C@H](NC(=O)CC1CNCCO1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCC1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide?

The InChIKey is IPKWWGUGHDMEGA-UMHJAGMDSA-N. The full InChI is InChI=1S/C29H42N4O7/c1-18(31-25(35)15-22-16-30-11-12-39-22)27(37)33-24(14-20-7-9-21(34)10-8-20)28(38)32-23(13-19-5-3-4-6-19)26(36)29(2)17-40-29/h7-10,18-19,22-24,30,34H,3-6,11-17H2,1-2H3,(H,31,35)(H,32,38)(H,33,37)/t18-,22?,23-,24-,29+/m0/s1.

What are the key properties of (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide?

(2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide has a molecular weight of 558.68 g/mol, XLogP of 0.73, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide is sourced from PubChem (CID 142800092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).