3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide

C39H67N5O7S — CID 70319512

About 3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide

3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 70319512) has the molecular formula C39H67N5O7S and a molecular weight of 750.06 g/mol. Its IUPAC name is 3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 70319512
• Molecular Formula: C39H67N5O7S
• Molecular Weight: 750.06 g/mol
• Exact Mass: 749.48
• IUPAC Name: 3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)C1C(C(C)(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCC1
• InChI: InChI=1S/C39H67N5O7S/c1-10-12-18-28(30(45)33(47)40-24-11-2)41-32(46)29-27(36(3,4)5)19-25-44(29)34(48)31(38(9)20-16-17-21-38)42-35(49)43-39(22-14-13-15-23-39)26-52(50,51)37(6,7)8/h11,27-29,31H,2,10,12-26H2,1,3-9H3,(H,40,47)(H,41,46)(H2,42,43,49)/t27?,28?,29?,31-/m1/s1
• InChIKey: OVQKQAHYWMIKFE-TVAQMXRHSA-N
• XLogP: 4.96
• 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	750.06
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide (CID 70319512) is 3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)C1C(C(C)(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCC1.

What is the InChIKey of 3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is OVQKQAHYWMIKFE-TVAQMXRHSA-N. The full InChI is InChI=1S/C39H67N5O7S/c1-10-12-18-28(30(45)33(47)40-24-11-2)41-32(46)29-27(36(3,4)5)19-25-44(29)34(48)31(38(9)20-16-17-21-38)42-35(49)43-39(22-14-13-15-23-39)26-52(50,51)37(6,7)8/h11,27-29,31H,2,10,12-26H2,1,3-9H3,(H,40,47)(H,41,46)(H2,42,43,49)/t27?,28?,29?,31-/m1/s1.

What are the key properties of 3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide?

3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 750.06 g/mol, XLogP of 4.96, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70319512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).