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

C27H42F2N4O6 — CID 70835963

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NCC(O)(CF)CF)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C27H42F2N4O6/c1-25(2,3)39-24(37)31-19-11-8-6-4-5-7-10-18-14-27(18,23(36)30-17-26(38,15-28)16-29)32-21(34)20-12-9-13-33(20)22(19)35/h7,10,18-20,38H,4-6,8-9,11-17H2,1-3H3,(H,30,36)(H,31,37)(H,32,34)/b10-7-/t18-,19+,20+,27-/m1/s1
InChIKeyDLTCACMXYNFEEX-VQLWRDAZSA-N
MW556.65 g/mol
LogP2.05
Rot. Bonds6

About 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

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 (PubChem CID 70835963) has the molecular formula C27H42F2N4O6 and a molecular weight of 556.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID70835963
Molecular FormulaC27H42F2N4O6
Molecular Weight556.65 g/mol
Exact Mass556.31
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NCC(O)(CF)CF)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C27H42F2N4O6/c1-25(2,3)39-24(37)31-19-11-8-6-4-5-7-10-18-14-27(18,23(36)30-17-26(38,15-28)16-29)32-21(34)20-12-9-13-33(20)22(19)35/h7,10,18-20,38H,4-6,8-9,11-17H2,1-3H3,(H,30,36)(H,31,37)(H,32,34)/b10-7-/t18-,19+,20+,27-/m1/s1
InChIKeyDLTCACMXYNFEEX-VQLWRDAZSA-N
XLogP2.05
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 52.05
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)-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 with MolForge

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Related Compounds

tert-butyl N-[(1S,4R,6S,14S)-4-(2-methylpropylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91488715
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91536331
tert-butyl N-[(1S,4R,6S,14S)-2,15-dioxo-4-(pyridin-4-ylmethylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90970316
ethyl (7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67106043
tert-butyl N-[(4R,6S,14S)-4-[(4-fluorophenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90940748
tert-butyl N-[(1S,4R,6R,7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828375
tert-butyl N-[(1S,4R,6S,14S)-4-(tert-butylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91256053
tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70317794
tert-butyl N-[(1S,4R,6S,7Z)-4-(cyclopentylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70826806
tert-butyl N-[(1S,4R,6R,7Z)-4-(benzenesulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828299
tert-butyl N-[(7Z)-4-[(2-ethylpiperidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 142787374
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 159236439

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NCC(O)(CF)CF)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of 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?
The InChIKey is DLTCACMXYNFEEX-VQLWRDAZSA-N. The full InChI is InChI=1S/C27H42F2N4O6/c1-25(2,3)39-24(37)31-19-11-8-6-4-5-7-10-18-14-27(18,23(36)30-17-26(38,15-28)16-29)32-21(34)20-12-9-13-33(20)22(19)35/h7,10,18-20,38H,4-6,8-9,11-17H2,1-3H3,(H,30,36)(H,31,37)(H,32,34)/b10-7-/t18-,19+,20+,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 556.65 g/mol, XLogP of 2.05, 6 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)-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 is sourced from PubChem (CID 70835963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).