2-[(3S,4S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-hydroxy-4-methyl-15-oxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide

C37H65N5O8S — CID 143025175

About 2-[(3S,4S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-hydroxy-4-methyl-15-oxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide

2-[(3S,4S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-hydroxy-4-methyl-15-oxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide (PubChem CID 143025175) has the molecular formula C37H65N5O8S and a molecular weight of 740.02 g/mol. Its IUPAC name is 2-[(3S,4S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-hydroxy-4-methyl-15-oxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[(3S,4S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-hydroxy-4-methyl-15-oxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide
• PubChem CID: 143025175
• Molecular Formula: C37H65N5O8S
• Molecular Weight: 740.02 g/mol
• Exact Mass: 739.46
• IUPAC Name: 2-[(3S,4S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-hydroxy-4-methyl-15-oxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide
• SMILES: CC(C)[C@H]1CCN2C(O)[C@@H](NC(=O)NC3(CS(=O)(=O)C(C)(C)C)CCCCC3)[C@H](C)OCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)NC(=O)[C@H]12
• InChI: InChI=1S/C37H65N5O8S/c1-24(2)27-18-21-42-30(27)32(44)39-28(31(43)33(45)38-26-16-17-26)15-11-8-7-9-14-22-50-25(3)29(34(42)46)40-35(47)41-37(19-12-10-13-20-37)23-51(48,49)36(4,5)6/h24-30,34,46H,7-23H2,1-6H3,(H,38,45)(H,39,44)(H2,40,41,47)/t25-,27+,28-,29-,30-,34?/m0/s1
• InChIKey: HRMOGSVVHKEZKA-KRUMLLINSA-N
• XLogP: 3.33
• TPSA: 183.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.02
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-hydroxy-4-methyl-15-oxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide?

The IUPAC name of 2-[(3S,4S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-hydroxy-4-methyl-15-oxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide (CID 143025175) is 2-[(3S,4S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-hydroxy-4-methyl-15-oxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide.

What is the SMILES notation for 2-[(3S,4S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-hydroxy-4-methyl-15-oxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide?

The canonical SMILES for 2-[(3S,4S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-hydroxy-4-methyl-15-oxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide is CC(C)[C@H]1CCN2C(O)[C@@H](NC(=O)NC3(CS(=O)(=O)C(C)(C)C)CCCCC3)[C@H](C)OCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)NC(=O)[C@H]12.

What is the InChIKey of 2-[(3S,4S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-hydroxy-4-methyl-15-oxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide?

The InChIKey is HRMOGSVVHKEZKA-KRUMLLINSA-N. The full InChI is InChI=1S/C37H65N5O8S/c1-24(2)27-18-21-42-30(27)32(44)39-28(31(43)33(45)38-26-16-17-26)15-11-8-7-9-14-22-50-25(3)29(34(42)46)40-35(47)41-37(19-12-10-13-20-37)23-51(48,49)36(4,5)6/h24-30,34,46H,7-23H2,1-6H3,(H,38,45)(H,39,44)(H2,40,41,47)/t25-,27+,28-,29-,30-,34?/m0/s1.

What are the key properties of 2-[(3S,4S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-hydroxy-4-methyl-15-oxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide?

2-[(3S,4S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-hydroxy-4-methyl-15-oxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide has a molecular weight of 740.02 g/mol, XLogP of 3.33, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-hydroxy-4-methyl-15-oxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide is sourced from PubChem (CID 143025175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).