(4R)-N-[(1S)-cyclohex-2-en-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1-thia-3-azaspiro[4.5]decane-4-carboxamide

C33H41N3O5S — CID 514602

About (4R)-N-[(1S)-cyclohex-2-en-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1-thia-3-azaspiro[4.5]decane-4-carboxamide

(4R)-N-[(1S)-cyclohex-2-en-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1-thia-3-azaspiro[4.5]decane-4-carboxamide (PubChem CID 514602) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is (4R)-N-[(1S)-cyclohex-2-en-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1-thia-3-azaspiro[4.5]decane-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[(1S)-cyclohex-2-en-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1-thia-3-azaspiro[4.5]decane-4-carboxamide
• PubChem CID: 514602
• Molecular Formula: C33H41N3O5S
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.28
• IUPAC Name: (4R)-N-[(1S)-cyclohex-2-en-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1-thia-3-azaspiro[4.5]decane-4-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC2(CCCCC2)[C@H]1C(=O)N[C@@H]1C=CCCC1
• InChI: InChI=1S/C33H41N3O5S/c1-22-25(16-11-17-27(22)37)30(39)35-26(20-23-12-5-2-6-13-23)28(38)32(41)36-21-42-33(18-9-4-10-19-33)29(36)31(40)34-24-14-7-3-8-15-24/h2,5-7,11-14,16-17,24,26,28-29,37-38H,3-4,8-10,15,18-21H2,1H3,(H,34,40)(H,35,39)/t24-,26+,28+,29-/m1/s1
• InChIKey: IIMHPATUFJKZIZ-MVWACUTHSA-N
• XLogP: 4.23
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(1S)-cyclohex-2-en-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1-thia-3-azaspiro[4.5]decane-4-carboxamide?

The IUPAC name of (4R)-N-[(1S)-cyclohex-2-en-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1-thia-3-azaspiro[4.5]decane-4-carboxamide (CID 514602) is (4R)-N-[(1S)-cyclohex-2-en-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1-thia-3-azaspiro[4.5]decane-4-carboxamide.

What is the SMILES notation for (4R)-N-[(1S)-cyclohex-2-en-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1-thia-3-azaspiro[4.5]decane-4-carboxamide?

The canonical SMILES for (4R)-N-[(1S)-cyclohex-2-en-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1-thia-3-azaspiro[4.5]decane-4-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC2(CCCCC2)[C@H]1C(=O)N[C@@H]1C=CCCC1.

What is the InChIKey of (4R)-N-[(1S)-cyclohex-2-en-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1-thia-3-azaspiro[4.5]decane-4-carboxamide?

The InChIKey is IIMHPATUFJKZIZ-MVWACUTHSA-N. The full InChI is InChI=1S/C33H41N3O5S/c1-22-25(16-11-17-27(22)37)30(39)35-26(20-23-12-5-2-6-13-23)28(38)32(41)36-21-42-33(18-9-4-10-19-33)29(36)31(40)34-24-14-7-3-8-15-24/h2,5-7,11-14,16-17,24,26,28-29,37-38H,3-4,8-10,15,18-21H2,1H3,(H,34,40)(H,35,39)/t24-,26+,28+,29-/m1/s1.

What are the key properties of (4R)-N-[(1S)-cyclohex-2-en-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1-thia-3-azaspiro[4.5]decane-4-carboxamide?

(4R)-N-[(1S)-cyclohex-2-en-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1-thia-3-azaspiro[4.5]decane-4-carboxamide has a molecular weight of 591.77 g/mol, XLogP of 4.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(1S)-cyclohex-2-en-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1-thia-3-azaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 514602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).