(2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

C37H63F2N5O7S — CID 162551698

About (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 162551698) has the molecular formula C37H63F2N5O7S and a molecular weight of 760.00 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 162551698
• Molecular Formula: C37H63F2N5O7S
• Molecular Weight: 760.00 g/mol
• Exact Mass: 759.44
• IUPAC Name: (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CCNC(=O)C(=O)C(CCC(F)F)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1
• InChI: InChI=1S/C37H63F2N5O7S/c1-8-40-32(47)29(45)26(15-16-28(38)39)41-31(46)27-21-25(24(2)3)22-44(27)33(48)30(36(7)17-11-9-12-18-36)42-34(49)43-37(19-13-10-14-20-37)23-52(50,51)35(4,5)6/h24-28,30H,8-23H2,1-7H3,(H,40,47)(H,41,46)(H2,42,43,49)/t25-,26?,27+,30-/m1/s1
• InChIKey: PGYHSCIVHFOMLY-NONRXZNBSA-N
• XLogP: 4.65
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.00
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 162551698) is (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is CCNC(=O)C(=O)C(CCC(F)F)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1.

What is the InChIKey of (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is PGYHSCIVHFOMLY-NONRXZNBSA-N. The full InChI is InChI=1S/C37H63F2N5O7S/c1-8-40-32(47)29(45)26(15-16-28(38)39)41-31(46)27-21-25(24(2)3)22-44(27)33(48)30(36(7)17-11-9-12-18-36)42-34(49)43-37(19-13-10-14-20-37)23-52(50,51)35(4,5)6/h24-28,30H,8-23H2,1-7H3,(H,40,47)(H,41,46)(H2,42,43,49)/t25-,26?,27+,30-/m1/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 760.00 g/mol, XLogP of 4.65, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 162551698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).