2-[(3S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-(2-methylprop-1-enyl)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide

C38H65N5O7S — CID 143801132

About 2-[(3S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-(2-methylprop-1-enyl)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide

2-[(3S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-(2-methylprop-1-enyl)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide (PubChem CID 143801132) has the molecular formula C38H65N5O7S and a molecular weight of 736.03 g/mol. Its IUPAC name is 2-[(3S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-(2-methylprop-1-enyl)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[(3S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-(2-methylprop-1-enyl)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide
• PubChem CID: 143801132
• Molecular Formula: C38H65N5O7S
• Molecular Weight: 736.03 g/mol
• Exact Mass: 735.46
• IUPAC Name: 2-[(3S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-(2-methylprop-1-enyl)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide
• SMILES: CCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)NC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(=O)N2CC[C@H](C=C(C)C)[C@H]2C(=O)N1
• InChI: InChI=1S/C38H65N5O7S/c1-7-23-39-34(46)32(44)29-18-14-11-9-8-10-12-15-19-30(35(47)43-24-20-28(25-27(2)3)31(43)33(45)40-29)41-36(48)42-38(21-16-13-17-22-38)26-51(49,50)37(4,5)6/h25,28-31H,7-24,26H2,1-6H3,(H,39,46)(H,40,45)(H2,41,42,48)/t28-,29+,30+,31+/m1/s1
• InChIKey: AAQYUWXTTHIGJW-BHSUFKTOSA-N
• XLogP: 4.86
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.03
LogP ≤ 5	4.86
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 2-[(3S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-(2-methylprop-1-enyl)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide?

The IUPAC name of 2-[(3S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-(2-methylprop-1-enyl)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide (CID 143801132) is 2-[(3S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-(2-methylprop-1-enyl)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide.

What is the SMILES notation for 2-[(3S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-(2-methylprop-1-enyl)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide?

The canonical SMILES for 2-[(3S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-(2-methylprop-1-enyl)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide is CCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)NC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(=O)N2CC[C@H](C=C(C)C)[C@H]2C(=O)N1.

What is the InChIKey of 2-[(3S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-(2-methylprop-1-enyl)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide?

The InChIKey is AAQYUWXTTHIGJW-BHSUFKTOSA-N. The full InChI is InChI=1S/C38H65N5O7S/c1-7-23-39-34(46)32(44)29-18-14-11-9-8-10-12-15-19-30(35(47)43-24-20-28(25-27(2)3)31(43)33(45)40-29)41-36(48)42-38(21-16-13-17-22-38)26-51(49,50)37(4,5)6/h25,28-31H,7-24,26H2,1-6H3,(H,39,46)(H,40,45)(H2,41,42,48)/t28-,29+,30+,31+/m1/s1.

What are the key properties of 2-[(3S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-(2-methylprop-1-enyl)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide?

2-[(3S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-(2-methylprop-1-enyl)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide has a molecular weight of 736.03 g/mol, XLogP of 4.86, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-(2-methylprop-1-enyl)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide is sourced from PubChem (CID 143801132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).