benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide

C40H67N5O7S — CID 143360278

About benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide

benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide (PubChem CID 143360278) has the molecular formula C40H67N5O7S and a molecular weight of 762.07 g/mol. Its IUPAC name is benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide.

Molecular Properties

• Compound Name: benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide
• PubChem CID: 143360278
• Molecular Formula: C40H67N5O7S
• Molecular Weight: 762.07 g/mol
• Exact Mass: 761.48
• IUPAC Name: benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide
• SMILES: C1CCCCC1.C=CCNC(=O)C(=O)C(CCC)NS.CC(C)(C)C(NC(=O)NCC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C=O.CC(C)C
• InChI: InChI=1S/C21H29N3O5.C9H16N2O2S.C6H12.C4H10/c1-21(2,3)18(19(27)24-11-7-10-16(24)13-25)23-20(28)22-12-17(26)29-14-15-8-5-4-6-9-15;1-3-5-7(11-14)8(12)9(13)10-6-4-2;1-2-4-6-5-3-1;1-4(2)3/h4-6,8-9,13,16,18H,7,10-12,14H2,1-3H3,(H2,22,23,28);4,7,11,14H,2-3,5-6H2,1H3,(H,10,13);1-6H2;4H,1-3H3/t16-,18?;;;/m0.../s1
• InChIKey: ZFWMSIAHQIJPSF-IKFJLHFMSA-N
• XLogP: 6.10
• TPSA: 163.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.07
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide?

The IUPAC name of benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide (CID 143360278) is benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide.

What is the SMILES notation for benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide?

The canonical SMILES for benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide is C1CCCCC1.C=CCNC(=O)C(=O)C(CCC)NS.CC(C)(C)C(NC(=O)NCC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C=O.CC(C)C.

What is the InChIKey of benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide?

The InChIKey is ZFWMSIAHQIJPSF-IKFJLHFMSA-N. The full InChI is InChI=1S/C21H29N3O5.C9H16N2O2S.C6H12.C4H10/c1-21(2,3)18(19(27)24-11-7-10-16(24)13-25)23-20(28)22-12-17(26)29-14-15-8-5-4-6-9-15;1-3-5-7(11-14)8(12)9(13)10-6-4-2;1-2-4-6-5-3-1;1-4(2)3/h4-6,8-9,13,16,18H,7,10-12,14H2,1-3H3,(H2,22,23,28);4,7,11,14H,2-3,5-6H2,1H3,(H,10,13);1-6H2;4H,1-3H3/t16-,18?;;;/m0.../s1.

What are the key properties of benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide?

benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide has a molecular weight of 762.07 g/mol, XLogP of 6.10, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide is sourced from PubChem (CID 143360278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).