N-[(2S)-1-[(8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-4-ethylsulfanyl-1-oxobutan-2-yl]acetamide

C32H42ClN3O6S — CID 58331633

About N-[(2S)-1-[(8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-4-ethylsulfanyl-1-oxobutan-2-yl]acetamide

N-[(2S)-1-[(8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-4-ethylsulfanyl-1-oxobutan-2-yl]acetamide (PubChem CID 58331633) has the molecular formula C32H42ClN3O6S and a molecular weight of 632.22 g/mol. Its IUPAC name is N-[(2S)-1-[(8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-4-ethylsulfanyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-4-ethylsulfanyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 58331633
• Molecular Formula: C32H42ClN3O6S
• Molecular Weight: 632.22 g/mol
• Exact Mass: 631.25
• IUPAC Name: N-[(2S)-1-[(8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-4-ethylsulfanyl-1-oxobutan-2-yl]acetamide
• SMILES: CCC[C@H](CC(=O)[C@@H]1CC2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@H](CCSCC)NC(C)=O)C(=O)C(=O)CC1CC1
• InChI: InChI=1S/C32H42ClN3O6S/c1-4-7-23(30(40)29(39)14-21-10-11-21)16-28(38)27-18-32(17-26(35-42-32)22-8-6-9-24(33)15-22)19-36(27)31(41)25(34-20(3)37)12-13-43-5-2/h6,8-9,15,21,23,25,27H,4-5,7,10-14,16-19H2,1-3H3,(H,34,37)/t23-,25+,27+,32?/m1/s1
• InChIKey: OMCJMQOWHCHQAP-XXSDMBPCSA-N
• XLogP: 4.77
• TPSA: 122.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.22
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-4-ethylsulfanyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[(8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-4-ethylsulfanyl-1-oxobutan-2-yl]acetamide (CID 58331633) is N-[(2S)-1-[(8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-4-ethylsulfanyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[(8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-4-ethylsulfanyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[(8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-4-ethylsulfanyl-1-oxobutan-2-yl]acetamide is CCC[C@H](CC(=O)[C@@H]1CC2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@H](CCSCC)NC(C)=O)C(=O)C(=O)CC1CC1.

What is the InChIKey of N-[(2S)-1-[(8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-4-ethylsulfanyl-1-oxobutan-2-yl]acetamide?

The InChIKey is OMCJMQOWHCHQAP-XXSDMBPCSA-N. The full InChI is InChI=1S/C32H42ClN3O6S/c1-4-7-23(30(40)29(39)14-21-10-11-21)16-28(38)27-18-32(17-26(35-42-32)22-8-6-9-24(33)15-22)19-36(27)31(41)25(34-20(3)37)12-13-43-5-2/h6,8-9,15,21,23,25,27H,4-5,7,10-14,16-19H2,1-3H3,(H,34,37)/t23-,25+,27+,32?/m1/s1.

What are the key properties of N-[(2S)-1-[(8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-4-ethylsulfanyl-1-oxobutan-2-yl]acetamide?

N-[(2S)-1-[(8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-4-ethylsulfanyl-1-oxobutan-2-yl]acetamide has a molecular weight of 632.22 g/mol, XLogP of 4.77, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-4-ethylsulfanyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 58331633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).