tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C27H38F6N4O6 — CID 59554402

IUPACtert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NCC(O)(C(F)(F)F)C(F)(F)F)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C27H38F6N4O6/c1-23(2,3)43-22(41)35-17-11-8-6-4-5-7-10-16-14-24(16,36-19(38)18-12-9-13-37(18)20(17)39)21(40)34-15-25(42,26(28,29)30)27(31,32)33/h7,10,16-18,42H,4-6,8-9,11-15H2,1-3H3,(H,34,40)(H,35,41)(H,36,38)/b10-7-/t16-,17+,18+,24-/m1/s1
InChIKeyNZJBJEVZPDWBDM-HJOXCSFTSA-N
MW628.61 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 59554402) has the molecular formula C27H38F6N4O6 and a molecular weight of 628.61 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID59554402
Molecular FormulaC27H38F6N4O6
Molecular Weight628.61 g/mol
Exact Mass628.27
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NCC(O)(C(F)(F)F)C(F)(F)F)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C27H38F6N4O6/c1-23(2,3)43-22(41)35-17-11-8-6-4-5-7-10-16-14-24(16,36-19(38)18-12-9-13-37(18)20(17)39)21(40)34-15-25(42,26(28,29)30)27(31,32)33/h7,10,16-18,42H,4-6,8-9,11-15H2,1-3H3,(H,34,40)(H,35,41)(H,36,38)/b10-7-/t16-,17+,18+,24-/m1/s1
InChIKeyNZJBJEVZPDWBDM-HJOXCSFTSA-N
XLogP3.24
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.61
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxylic acid, 6-[[(1,1-dimethylethoxy)carbonyl]amino]-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydro-5,16-dioxo-
CID 6478434
tert-butyl N-[(1S,4R,6R,7Z,14S)-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 57735953
tert-butyl N-[(1S,4R,6R,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828353
ethyl (1S,4R,6R,7Z,14S,18R)-11,11-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 59554217
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 68187128
ethyl (1S,4R,6S,7Z,14S,18R)-11,11-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68187147
tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70318280
tert-butyl N-[(1S,4R,6S,7Z)-2,17-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 70826794
tert-butyl N-[(1S,4R,6S,7Z)-4-(fluoromethylsulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 70835886
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[3-fluoro-2-(fluoromethyl)-2-hydroxypropyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70835963
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70952606
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(fluoromethylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70995432

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 59554402) is tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-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,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NCC(O)(C(F)(F)F)C(F)(F)F)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is NZJBJEVZPDWBDM-HJOXCSFTSA-N. The full InChI is InChI=1S/C27H38F6N4O6/c1-23(2,3)43-22(41)35-17-11-8-6-4-5-7-10-16-14-24(16,36-19(38)18-12-9-13-37(18)20(17)39)21(40)34-15-25(42,26(28,29)30)27(31,32)33/h7,10,16-18,42H,4-6,8-9,11-15H2,1-3H3,(H,34,40)(H,35,41)(H,36,38)/b10-7-/t16-,17+,18+,24-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 628.61 g/mol, XLogP of 3.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 59554402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).