tert-butyl N-[(3R,13S,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate

C29H46N4O8S — CID 25190687

About tert-butyl N-[(3R,13S,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate

tert-butyl N-[(3R,13S,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate (PubChem CID 25190687) has the molecular formula C29H46N4O8S and a molecular weight of 610.77 g/mol. Its IUPAC name is tert-butyl N-[(3R,13S,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,13S,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
• PubChem CID: 25190687
• Molecular Formula: C29H46N4O8S
• Molecular Weight: 610.77 g/mol
• Exact Mass: 610.30
• IUPAC Name: tert-butyl N-[(3R,13S,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)CCCCCCC[C@@H](C(=O)C(=O)NC2CC2)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
• InChI: InChI=1S/C29H46N4O8S/c1-28(2,3)41-27(38)32-20-16-42(39,40)14-10-8-6-7-9-11-19(23(34)25(36)30-17-12-13-17)31-24(35)22-21-18(29(21,4)5)15-33(22)26(20)37/h17-22H,6-16H2,1-5H3,(H,30,36)(H,31,35)(H,32,38)/t18-,19-,20-,21-,22-/m0/s1
• InChIKey: MYCTXMBELKUGGN-YFNVTMOMSA-N
• XLogP: 1.46
• TPSA: 168.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.77
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
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 tert-butyl N-[(3R,13S,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,13S,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate (CID 25190687) is tert-butyl N-[(3R,13S,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,13S,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,13S,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)CCCCCCC[C@@H](C(=O)C(=O)NC2CC2)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.

What is the InChIKey of tert-butyl N-[(3R,13S,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate?

The InChIKey is MYCTXMBELKUGGN-YFNVTMOMSA-N. The full InChI is InChI=1S/C29H46N4O8S/c1-28(2,3)41-27(38)32-20-16-42(39,40)14-10-8-6-7-9-11-19(23(34)25(36)30-17-12-13-17)31-24(35)22-21-18(29(21,4)5)15-33(22)26(20)37/h17-22H,6-16H2,1-5H3,(H,30,36)(H,31,35)(H,32,38)/t18-,19-,20-,21-,22-/m0/s1.

What are the key properties of tert-butyl N-[(3R,13S,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate?

tert-butyl N-[(3R,13S,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate has a molecular weight of 610.77 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,13S,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate is sourced from PubChem (CID 25190687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).