N-cyclopropyl-2-[(3S,13S,16S)-3-[[1-[(1-ethoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-2,15-dioxo-18-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxoacetamide

C39H67N5O8S — CID 143801100

About N-cyclopropyl-2-[(3S,13S,16S)-3-[[1-[(1-ethoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-2,15-dioxo-18-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxoacetamide

N-cyclopropyl-2-[(3S,13S,16S)-3-[[1-[(1-ethoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-2,15-dioxo-18-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxoacetamide (PubChem CID 143801100) has the molecular formula C39H67N5O8S and a molecular weight of 766.06 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3S,13S,16S)-3-[[1-[(1-ethoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-2,15-dioxo-18-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[(3S,13S,16S)-3-[[1-[(1-ethoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-2,15-dioxo-18-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxoacetamide
• PubChem CID: 143801100
• Molecular Formula: C39H67N5O8S
• Molecular Weight: 766.06 g/mol
• Exact Mass: 765.47
• IUPAC Name: N-cyclopropyl-2-[(3S,13S,16S)-3-[[1-[(1-ethoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-2,15-dioxo-18-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxoacetamide
• SMILES: CCOCC(C)(C)S(=O)(=O)CC1(NC(=O)N[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)NC(=O)[C@@H]3CC(C(C)C)CN3C2=O)CCCCC1
• InChI: InChI=1S/C39H67N5O8S/c1-6-52-25-38(4,5)53(50,51)26-39(21-15-12-16-22-39)43-37(49)42-31-18-14-11-9-7-8-10-13-17-30(33(45)35(47)40-29-19-20-29)41-34(46)32-23-28(27(2)3)24-44(32)36(31)48/h27-32H,6-26H2,1-5H3,(H,40,47)(H,41,46)(H2,42,43,49)/t28?,30-,31-,32-/m0/s1
• InChIKey: ARBKSSDHMLHVEO-BFJKATCTSA-N
• XLogP: 4.32
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	766.06
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(3S,13S,16S)-3-[[1-[(1-ethoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-2,15-dioxo-18-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxoacetamide?

The IUPAC name of N-cyclopropyl-2-[(3S,13S,16S)-3-[[1-[(1-ethoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-2,15-dioxo-18-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxoacetamide (CID 143801100) is N-cyclopropyl-2-[(3S,13S,16S)-3-[[1-[(1-ethoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-2,15-dioxo-18-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxoacetamide.

What is the SMILES notation for N-cyclopropyl-2-[(3S,13S,16S)-3-[[1-[(1-ethoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-2,15-dioxo-18-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxoacetamide?

The canonical SMILES for N-cyclopropyl-2-[(3S,13S,16S)-3-[[1-[(1-ethoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-2,15-dioxo-18-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxoacetamide is CCOCC(C)(C)S(=O)(=O)CC1(NC(=O)N[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)NC(=O)[C@@H]3CC(C(C)C)CN3C2=O)CCCCC1.

What is the InChIKey of N-cyclopropyl-2-[(3S,13S,16S)-3-[[1-[(1-ethoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-2,15-dioxo-18-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxoacetamide?

The InChIKey is ARBKSSDHMLHVEO-BFJKATCTSA-N. The full InChI is InChI=1S/C39H67N5O8S/c1-6-52-25-38(4,5)53(50,51)26-39(21-15-12-16-22-39)43-37(49)42-31-18-14-11-9-7-8-10-13-17-30(33(45)35(47)40-29-19-20-29)41-34(46)32-23-28(27(2)3)24-44(32)36(31)48/h27-32H,6-26H2,1-5H3,(H,40,47)(H,41,46)(H2,42,43,49)/t28?,30-,31-,32-/m0/s1.

What are the key properties of N-cyclopropyl-2-[(3S,13S,16S)-3-[[1-[(1-ethoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-2,15-dioxo-18-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxoacetamide?

N-cyclopropyl-2-[(3S,13S,16S)-3-[[1-[(1-ethoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-2,15-dioxo-18-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxoacetamide has a molecular weight of 766.06 g/mol, XLogP of 4.32, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[(3S,13S,16S)-3-[[1-[(1-ethoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-2,15-dioxo-18-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxoacetamide is sourced from PubChem (CID 143801100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).