tert-butyl N-[(1S,4R,6R,14S)-4-[(4-fluorophenyl)methylsulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

C30H43FN4O7S — CID 70294160

IUPACtert-butyl N-[(1S,4R,6R,14S)-4-[(4-fluorophenyl)methylsulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Cc2ccc(F)cc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C30H43FN4O7S/c1-29(2,3)42-28(39)32-23-11-8-6-4-5-7-10-21-18-30(21,33-25(36)24-12-9-17-35(24)26(23)37)27(38)34-43(40,41)19-20-13-15-22(31)16-14-20/h13-16,21,23-24H,4-12,17-19H2,1-3H3,(H,32,39)(H,33,36)(H,34,38)/t21-,23+,24+,30-/m1/s1
InChIKeyHQTXRUGQXZMYDG-XDRYYISASA-N
MW622.76 g/mol
LogP3.28
Rot. Bonds5

About tert-butyl N-[(1S,4R,6R,14S)-4-[(4-fluorophenyl)methylsulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

tert-butyl N-[(1S,4R,6R,14S)-4-[(4-fluorophenyl)methylsulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (PubChem CID 70294160) has the molecular formula C30H43FN4O7S and a molecular weight of 622.76 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,14S)-4-[(4-fluorophenyl)methylsulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6R,14S)-4-[(4-fluorophenyl)methylsulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
PubChem CID70294160
Molecular FormulaC30H43FN4O7S
Molecular Weight622.76 g/mol
Exact Mass622.28
IUPAC Nametert-butyl N-[(1S,4R,6R,14S)-4-[(4-fluorophenyl)methylsulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Cc2ccc(F)cc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C30H43FN4O7S/c1-29(2,3)42-28(39)32-23-11-8-6-4-5-7-10-21-18-30(21,33-25(36)24-12-9-17-35(24)26(23)37)27(38)34-43(40,41)19-20-13-15-22(31)16-14-20/h13-16,21,23-24H,4-12,17-19H2,1-3H3,(H,32,39)(H,33,36)(H,34,38)/t21-,23+,24+,30-/m1/s1
InChIKeyHQTXRUGQXZMYDG-XDRYYISASA-N
XLogP3.28
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.76
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1S,4R,6R,14S)-4-[(4-fluorophenyl)methylsulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6R,14S)-4-[(4-fluorophenyl)methylsulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6R,14S)-4-[(4-fluorophenyl)methylsulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (CID 70294160) is tert-butyl N-[(1S,4R,6R,14S)-4-[(4-fluorophenyl)methylsulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,6R,14S)-4-[(4-fluorophenyl)methylsulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6R,14S)-4-[(4-fluorophenyl)methylsulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Cc2ccc(F)cc2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of tert-butyl N-[(1S,4R,6R,14S)-4-[(4-fluorophenyl)methylsulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The InChIKey is HQTXRUGQXZMYDG-XDRYYISASA-N. The full InChI is InChI=1S/C30H43FN4O7S/c1-29(2,3)42-28(39)32-23-11-8-6-4-5-7-10-21-18-30(21,33-25(36)24-12-9-17-35(24)26(23)37)27(38)34-43(40,41)19-20-13-15-22(31)16-14-20/h13-16,21,23-24H,4-12,17-19H2,1-3H3,(H,32,39)(H,33,36)(H,34,38)/t21-,23+,24+,30-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6R,14S)-4-[(4-fluorophenyl)methylsulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
tert-butyl N-[(1S,4R,6R,14S)-4-[(4-fluorophenyl)methylsulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate has a molecular weight of 622.76 g/mol, XLogP of 3.28, 5 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,6R,14S)-4-[(4-fluorophenyl)methylsulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is sourced from PubChem (CID 70294160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).