[4-[[2-[[2-[[2-[3-(2,14-dioxo-5,11-dithia-1,15,17-triazatricyclo[13.3.1.16,10]icosan-17-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate

C41H63N7O8S3 — CID 166988079

About [4-[[2-[[2-[[2-[3-(2,14-dioxo-5,11-dithia-1,15,17-triazatricyclo[13.3.1.16,10]icosan-17-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate

[4-[[2-[[2-[[2-[3-(2,14-dioxo-5,11-dithia-1,15,17-triazatricyclo[13.3.1.16,10]icosan-17-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate (PubChem CID 166988079) has the molecular formula C41H63N7O8S3 and a molecular weight of 878.20 g/mol. Its IUPAC name is [4-[[2-[[2-[[2-[3-(2,14-dioxo-5,11-dithia-1,15,17-triazatricyclo[13.3.1.16,10]icosan-17-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[[2-[3-(2,14-dioxo-5,11-dithia-1,15,17-triazatricyclo[13.3.1.16,10]icosan-17-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
• PubChem CID: 166988079
• Molecular Formula: C41H63N7O8S3
• Molecular Weight: 878.20 g/mol
• Exact Mass: 877.39
• IUPAC Name: [4-[[2-[[2-[[2-[3-(2,14-dioxo-5,11-dithia-1,15,17-triazatricyclo[13.3.1.16,10]icosan-17-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
• SMILES: CC(C)C(NC(=O)CSCCC(=O)N1CN2CN(C1)C(=O)CCSC1CCCC(C1)SCCC2=O)C(=O)NCC(=O)Nc1ccc(COC(=O)N(C)C(C)C(C)C)cc1
• InChI: InChI=1S/C41H63N7O8S3/c1-27(2)29(5)45(6)41(55)56-22-30-10-12-31(13-11-30)43-34(49)21-42-40(54)39(28(3)4)44-35(50)23-57-17-14-36(51)46-24-47-26-48(25-46)38(53)16-19-59-33-9-7-8-32(20-33)58-18-15-37(47)52/h10-13,27-29,32-33,39H,7-9,14-26H2,1-6H3,(H,42,54)(H,43,49)(H,44,50)
• InChIKey: BYCLJMYYHFYBDF-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 177.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.20
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[[2-[3-(2,14-dioxo-5,11-dithia-1,15,17-triazatricyclo[13.3.1.16,10]icosan-17-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate?

The IUPAC name of [4-[[2-[[2-[[2-[3-(2,14-dioxo-5,11-dithia-1,15,17-triazatricyclo[13.3.1.16,10]icosan-17-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate (CID 166988079) is [4-[[2-[[2-[[2-[3-(2,14-dioxo-5,11-dithia-1,15,17-triazatricyclo[13.3.1.16,10]icosan-17-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate.

What is the SMILES notation for [4-[[2-[[2-[[2-[3-(2,14-dioxo-5,11-dithia-1,15,17-triazatricyclo[13.3.1.16,10]icosan-17-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate?

The canonical SMILES for [4-[[2-[[2-[[2-[3-(2,14-dioxo-5,11-dithia-1,15,17-triazatricyclo[13.3.1.16,10]icosan-17-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate is CC(C)C(NC(=O)CSCCC(=O)N1CN2CN(C1)C(=O)CCSC1CCCC(C1)SCCC2=O)C(=O)NCC(=O)Nc1ccc(COC(=O)N(C)C(C)C(C)C)cc1.

What is the InChIKey of [4-[[2-[[2-[[2-[3-(2,14-dioxo-5,11-dithia-1,15,17-triazatricyclo[13.3.1.16,10]icosan-17-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate?

The InChIKey is BYCLJMYYHFYBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63N7O8S3/c1-27(2)29(5)45(6)41(55)56-22-30-10-12-31(13-11-30)43-34(49)21-42-40(54)39(28(3)4)44-35(50)23-57-17-14-36(51)46-24-47-26-48(25-46)38(53)16-19-59-33-9-7-8-32(20-33)58-18-15-37(47)52/h10-13,27-29,32-33,39H,7-9,14-26H2,1-6H3,(H,42,54)(H,43,49)(H,44,50).

What are the key properties of [4-[[2-[[2-[[2-[3-(2,14-dioxo-5,11-dithia-1,15,17-triazatricyclo[13.3.1.16,10]icosan-17-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate?

[4-[[2-[[2-[[2-[3-(2,14-dioxo-5,11-dithia-1,15,17-triazatricyclo[13.3.1.16,10]icosan-17-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate has a molecular weight of 878.20 g/mol, XLogP of 4.56, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[[2-[3-(2,14-dioxo-5,11-dithia-1,15,17-triazatricyclo[13.3.1.16,10]icosan-17-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate is sourced from PubChem (CID 166988079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).