(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylsulfonylphenyl)methylamino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-ethenylpyrrolidine-2-carboxamide

C40H62N6O7S — CID 70319369

About (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylsulfonylphenyl)methylamino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-ethenylpyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylsulfonylphenyl)methylamino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-ethenylpyrrolidine-2-carboxamide (PubChem CID 70319369) has the molecular formula C40H62N6O7S and a molecular weight of 771.04 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylsulfonylphenyl)methylamino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-ethenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylsulfonylphenyl)methylamino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-ethenylpyrrolidine-2-carboxamide
• PubChem CID: 70319369
• Molecular Formula: C40H62N6O7S
• Molecular Weight: 771.04 g/mol
• Exact Mass: 770.44
• IUPAC Name: (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylsulfonylphenyl)methylamino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-ethenylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C=C)CN1C(=O)[C@@H](NC(=O)N[C@H](CNCc1ccccc1S(C)(=O)=O)C(C)(C)C)C1(C)CCCCC1
• InChI: InChI=1S/C40H62N6O7S/c1-9-17-29(33(47)36(49)42-22-10-2)43-35(48)30-23-27(11-3)26-46(30)37(50)34(40(7)20-15-12-16-21-40)45-38(51)44-32(39(4,5)6)25-41-24-28-18-13-14-19-31(28)54(8,52)53/h10-11,13-14,18-19,27,29-30,32,34,41H,2-3,9,12,15-17,20-26H2,1,4-8H3,(H,42,49)(H,43,48)(H2,44,45,51)/t27-,29?,30+,32-,34-/m1/s1
• InChIKey: WHVQMQMIYOYFJC-UHYKJLQSSA-N
• XLogP: 3.79
• TPSA: 182.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.04
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylsulfonylphenyl)methylamino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-ethenylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylsulfonylphenyl)methylamino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-ethenylpyrrolidine-2-carboxamide (CID 70319369) is (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylsulfonylphenyl)methylamino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-ethenylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylsulfonylphenyl)methylamino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-ethenylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylsulfonylphenyl)methylamino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-ethenylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C=C)CN1C(=O)[C@@H](NC(=O)N[C@H](CNCc1ccccc1S(C)(=O)=O)C(C)(C)C)C1(C)CCCCC1.

What is the InChIKey of (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylsulfonylphenyl)methylamino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-ethenylpyrrolidine-2-carboxamide?

The InChIKey is WHVQMQMIYOYFJC-UHYKJLQSSA-N. The full InChI is InChI=1S/C40H62N6O7S/c1-9-17-29(33(47)36(49)42-22-10-2)43-35(48)30-23-27(11-3)26-46(30)37(50)34(40(7)20-15-12-16-21-40)45-38(51)44-32(39(4,5)6)25-41-24-28-18-13-14-19-31(28)54(8,52)53/h10-11,13-14,18-19,27,29-30,32,34,41H,2-3,9,12,15-17,20-26H2,1,4-8H3,(H,42,49)(H,43,48)(H2,44,45,51)/t27-,29?,30+,32-,34-/m1/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylsulfonylphenyl)methylamino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-ethenylpyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylsulfonylphenyl)methylamino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-ethenylpyrrolidine-2-carboxamide has a molecular weight of 771.04 g/mol, XLogP of 3.79, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylsulfonylphenyl)methylamino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-ethenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70319369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).