tert-butyl N-[(1S,4R,6S,14S)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

About tert-butyl N-[(1S,4R,6S,14S)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,14S)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 91409168) has the molecular formula C30H42N4O8S and a molecular weight of 618.75 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,14S)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(1S,4R,6S,14S)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID	91409168
Molecular Formula	C30H42N4O8S
Molecular Weight	618.75 g/mol
Exact Mass	618.27
IUPAC Name	tert-butyl N-[(1S,4R,6S,14S)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILES	COc1ccccc1S(=O)(=O)NC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N2
InChI	InChI=1S/C30H42N4O8S/c1-29(2,3)42-28(38)31-21-14-9-7-5-6-8-13-20-19-30(20,32-25(35)22-15-12-18-34(22)26(21)36)27(37)33-43(39,40)24-17-11-10-16-23(24)41-4/h8,10-11,13,16-17,20-22H,5-7,9,12,14-15,18-19H2,1-4H3,(H,31,38)(H,32,35)(H,33,37)/t20-,21+,22+,30-/m1/s1
InChIKey	SDGIGRNVIUDOAA-DOFLNCLYSA-N
XLogP	2.78
TPSA	160.21 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.75
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,14S)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,14S)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 91409168) is tert-butyl N-[(1S,4R,6S,14S)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,14S)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,14S)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccccc1S(=O)(=O)NC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N2.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,14S)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is SDGIGRNVIUDOAA-DOFLNCLYSA-N. The full InChI is InChI=1S/C30H42N4O8S/c1-29(2,3)42-28(38)31-21-14-9-7-5-6-8-13-20-19-30(20,32-25(35)22-15-12-18-34(22)26(21)36)27(37)33-43(39,40)24-17-11-10-16-23(24)41-4/h8,10-11,13,16-17,20-22H,5-7,9,12,14-15,18-19H2,1-4H3,(H,31,38)(H,32,35)(H,33,37)/t20-,21+,22+,30-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,14S)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,14S)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 618.75 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,14S)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 91409168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).