tert-butyl N-[(1S,4R,6S,14S)-4-[(3-chlorophenyl)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-[(3-chlorophenyl)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-[(3-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 90975849) has the molecular formula C29H39ClN4O7S and a molecular weight of 623.17 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,14S)-4-[(3-chlorophenyl)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-[(3-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID	90975849
Molecular Formula	C29H39ClN4O7S
Molecular Weight	623.17 g/mol
Exact Mass	622.22
IUPAC Name	tert-butyl N-[(1S,4R,6S,14S)-4-[(3-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILES	CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2cccc(Cl)c2)NC(=O)[C@@H]2CCCN2C1=O
InChI	InChI=1S/C29H39ClN4O7S/c1-28(2,3)41-27(38)31-22-14-8-6-4-5-7-11-19-18-29(19,32-24(35)23-15-10-16-34(23)25(22)36)26(37)33-42(39,40)21-13-9-12-20(30)17-21/h7,9,11-13,17,19,22-23H,4-6,8,10,14-16,18H2,1-3H3,(H,31,38)(H,32,35)(H,33,37)/t19-,22+,23+,29-/m1/s1
InChIKey	VFMVLJNOZYFKDL-WBEVNYFSSA-N
XLogP	3.42
TPSA	150.98 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.17
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(3-chlorophenyl)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-[(3-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 90975849) is tert-butyl N-[(1S,4R,6S,14S)-4-[(3-chlorophenyl)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-[(3-chlorophenyl)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-[(3-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2cccc(Cl)c2)NC(=O)[C@@H]2CCCN2C1=O.

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

The InChIKey is VFMVLJNOZYFKDL-WBEVNYFSSA-N. The full InChI is InChI=1S/C29H39ClN4O7S/c1-28(2,3)41-27(38)31-22-14-8-6-4-5-7-11-19-18-29(19,32-24(35)23-15-10-16-34(23)25(22)36)26(37)33-42(39,40)21-13-9-12-20(30)17-21/h7,9,11-13,17,19,22-23H,4-6,8,10,14-16,18H2,1-3H3,(H,31,38)(H,32,35)(H,33,37)/t19-,22+,23+,29-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,14S)-4-[(3-chlorophenyl)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-[(3-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 623.17 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,14S)-4-[(3-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 90975849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).