1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-[(3-methoxyphenyl)methyl]cyclohexyl]urea;5-methyl-2-oxo-3-(sulfanylamino)heptanamide;propane

C37H63N5O6S — CID 143354769

About 1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-[(3-methoxyphenyl)methyl]cyclohexyl]urea;5-methyl-2-oxo-3-(sulfanylamino)heptanamide;propane

1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-[(3-methoxyphenyl)methyl]cyclohexyl]urea;5-methyl-2-oxo-3-(sulfanylamino)heptanamide;propane (PubChem CID 143354769) has the molecular formula C37H63N5O6S and a molecular weight of 706.01 g/mol. Its IUPAC name is 1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-[(3-methoxyphenyl)methyl]cyclohexyl]urea;5-methyl-2-oxo-3-(sulfanylamino)heptanamide;propane.

Molecular Properties

• Compound Name: 1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-[(3-methoxyphenyl)methyl]cyclohexyl]urea;5-methyl-2-oxo-3-(sulfanylamino)heptanamide;propane
• PubChem CID: 143354769
• Molecular Formula: C37H63N5O6S
• Molecular Weight: 706.01 g/mol
• Exact Mass: 705.45
• IUPAC Name: 1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-[(3-methoxyphenyl)methyl]cyclohexyl]urea;5-methyl-2-oxo-3-(sulfanylamino)heptanamide;propane
• SMILES: CCC.CCC(C)CC(NS)C(=O)C(N)=O.COc1cccc(CC2(NC(=O)NC(C(=O)N3CCC[C@H]3C=O)C(C)(C)C)CCCCC2)c1
• InChI: InChI=1S/C26H39N3O4.C8H16N2O2S.C3H8/c1-25(2,3)22(23(31)29-15-9-11-20(29)18-30)27-24(32)28-26(13-6-5-7-14-26)17-19-10-8-12-21(16-19)33-4;1-3-5(2)4-6(10-13)7(11)8(9)12;1-3-2/h8,10,12,16,18,20,22H,5-7,9,11,13-15,17H2,1-4H3,(H2,27,28,32);5-6,10,13H,3-4H2,1-2H3,(H2,9,12);3H2,1-2H3/t20-,22?;;/m0../s1
• InChIKey: AVVQXOMVEKPTEG-RHTRPMTGSA-N
• XLogP: 5.54
• TPSA: 159.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.01
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-[(3-methoxyphenyl)methyl]cyclohexyl]urea;5-methyl-2-oxo-3-(sulfanylamino)heptanamide;propane?

The IUPAC name of 1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-[(3-methoxyphenyl)methyl]cyclohexyl]urea;5-methyl-2-oxo-3-(sulfanylamino)heptanamide;propane (CID 143354769) is 1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-[(3-methoxyphenyl)methyl]cyclohexyl]urea;5-methyl-2-oxo-3-(sulfanylamino)heptanamide;propane.

What is the SMILES notation for 1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-[(3-methoxyphenyl)methyl]cyclohexyl]urea;5-methyl-2-oxo-3-(sulfanylamino)heptanamide;propane?

The canonical SMILES for 1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-[(3-methoxyphenyl)methyl]cyclohexyl]urea;5-methyl-2-oxo-3-(sulfanylamino)heptanamide;propane is CCC.CCC(C)CC(NS)C(=O)C(N)=O.COc1cccc(CC2(NC(=O)NC(C(=O)N3CCC[C@H]3C=O)C(C)(C)C)CCCCC2)c1.

What is the InChIKey of 1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-[(3-methoxyphenyl)methyl]cyclohexyl]urea;5-methyl-2-oxo-3-(sulfanylamino)heptanamide;propane?

The InChIKey is AVVQXOMVEKPTEG-RHTRPMTGSA-N. The full InChI is InChI=1S/C26H39N3O4.C8H16N2O2S.C3H8/c1-25(2,3)22(23(31)29-15-9-11-20(29)18-30)27-24(32)28-26(13-6-5-7-14-26)17-19-10-8-12-21(16-19)33-4;1-3-5(2)4-6(10-13)7(11)8(9)12;1-3-2/h8,10,12,16,18,20,22H,5-7,9,11,13-15,17H2,1-4H3,(H2,27,28,32);5-6,10,13H,3-4H2,1-2H3,(H2,9,12);3H2,1-2H3/t20-,22?;;/m0../s1.

What are the key properties of 1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-[(3-methoxyphenyl)methyl]cyclohexyl]urea;5-methyl-2-oxo-3-(sulfanylamino)heptanamide;propane?

1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-[(3-methoxyphenyl)methyl]cyclohexyl]urea;5-methyl-2-oxo-3-(sulfanylamino)heptanamide;propane has a molecular weight of 706.01 g/mol, XLogP of 5.54, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-[(3-methoxyphenyl)methyl]cyclohexyl]urea;5-methyl-2-oxo-3-(sulfanylamino)heptanamide;propane is sourced from PubChem (CID 143354769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).