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

C34H57N5O8S — CID 143025108

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

2-[(3S,13S,16S,17S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-methyl-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide (PubChem CID 143025108) has the molecular formula C34H57N5O8S and a molecular weight of 695.92 g/mol. Its IUPAC name is 2-[(3S,13S,16S,17S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-methyl-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[(3S,13S,16S,17S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-methyl-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide
• PubChem CID: 143025108
• Molecular Formula: C34H57N5O8S
• Molecular Weight: 695.92 g/mol
• Exact Mass: 695.39
• IUPAC Name: 2-[(3S,13S,16S,17S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-methyl-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide
• SMILES: C[C@H]1CCN2C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)C(C)(C)C)CCCCC3)COCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)NC(=O)[C@H]12
• InChI: InChI=1S/C34H57N5O8S/c1-23-16-19-39-27(23)29(41)36-25(28(40)30(42)35-24-14-15-24)13-9-6-5-7-12-20-47-21-26(31(39)43)37-32(44)38-34(17-10-8-11-18-34)22-48(45,46)33(2,3)4/h23-27H,5-22H2,1-4H3,(H,35,42)(H,36,41)(H2,37,38,44)/t23-,25-,26-,27-/m0/s1
• InChIKey: KBPXPNHOGLGLNW-MNUOIFNESA-N
• XLogP: 2.51
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.92
LogP ≤ 5	2.51
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 2-[(3S,13S,16S,17S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-methyl-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide?

The IUPAC name of 2-[(3S,13S,16S,17S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-methyl-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide (CID 143025108) is 2-[(3S,13S,16S,17S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-methyl-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide.

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

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

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

The InChIKey is KBPXPNHOGLGLNW-MNUOIFNESA-N. The full InChI is InChI=1S/C34H57N5O8S/c1-23-16-19-39-27(23)29(41)36-25(28(40)30(42)35-24-14-15-24)13-9-6-5-7-12-20-47-21-26(31(39)43)37-32(44)38-34(17-10-8-11-18-34)22-48(45,46)33(2,3)4/h23-27H,5-22H2,1-4H3,(H,35,42)(H,36,41)(H2,37,38,44)/t23-,25-,26-,27-/m0/s1.

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

2-[(3S,13S,16S,17S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-methyl-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide has a molecular weight of 695.92 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,13S,16S,17S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-methyl-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide is sourced from PubChem (CID 143025108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).