tert-butyl N-[2-[(3S,5S,6S,9S)-5-ethenyl-6-(2-hydroxy-2-methylpropyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-5-methoxyphenyl]carbamate

C28H39N3O6 — CID 134948193

IUPACtert-butyl N-[2-[(3S,5S,6S,9S)-5-ethenyl-6-(2-hydroxy-2-methylpropyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-5-methoxyphenyl]carbamate
SMILESC=C[C@]1(c2ccc(OC)cc2NC(=O)OC(C)(C)C)C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1CC(C)(C)O
InChIInChI=1S/C28H39N3O6/c1-8-28(18-12-11-17(36-7)14-19(18)29-25(34)37-26(2,3)4)15-21-23(32)30-13-9-10-20(30)24(33)31(21)22(28)16-27(5,6)35/h8,11-12,14,20-22,35H,1,9-10,13,15-16H2,2-7H3,(H,29,34)/t20-,21-,22-,28+/m0/s1
InChIKeyYKJNXBGNSFPQCW-MIUQQGMZSA-N
MW513.64 g/mol
LogP3.60
Rot. Bonds6

About tert-butyl N-[2-[(3S,5S,6S,9S)-5-ethenyl-6-(2-hydroxy-2-methylpropyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-5-methoxyphenyl]carbamate

tert-butyl N-[2-[(3S,5S,6S,9S)-5-ethenyl-6-(2-hydroxy-2-methylpropyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-5-methoxyphenyl]carbamate (PubChem CID 134948193) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl N-[2-[(3S,5S,6S,9S)-5-ethenyl-6-(2-hydroxy-2-methylpropyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-5-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3S,5S,6S,9S)-5-ethenyl-6-(2-hydroxy-2-methylpropyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-5-methoxyphenyl]carbamate
PubChem CID134948193
Molecular FormulaC28H39N3O6
Molecular Weight513.64 g/mol
Exact Mass513.28
IUPAC Nametert-butyl N-[2-[(3S,5S,6S,9S)-5-ethenyl-6-(2-hydroxy-2-methylpropyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-5-methoxyphenyl]carbamate
SMILESC=C[C@]1(c2ccc(OC)cc2NC(=O)OC(C)(C)C)C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1CC(C)(C)O
InChIInChI=1S/C28H39N3O6/c1-8-28(18-12-11-17(36-7)14-19(18)29-25(34)37-26(2,3)4)15-21-23(32)30-13-9-10-20(30)24(33)31(21)22(28)16-27(5,6)35/h8,11-12,14,20-22,35H,1,9-10,13,15-16H2,2-7H3,(H,29,34)/t20-,21-,22-,28+/m0/s1
InChIKeyYKJNXBGNSFPQCW-MIUQQGMZSA-N
XLogP3.60
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(3S,5S,6S,9S)-5-ethenyl-6-(2-hydroxy-2-methylpropyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-5-methoxyphenyl]carbamate with MolForge

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Related Compounds

(5S,6S)-6'-methoxy-6-[(Z)-prop-1-enyl]spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,3'-1H-indole]-2,2',8-trione
CID 139235618
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(1S,2S,12R,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3S,5S,6S,9S)-5-ethenyl-6-(2-hydroxy-2-methylpropyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-5-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3S,5S,6S,9S)-5-ethenyl-6-(2-hydroxy-2-methylpropyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-5-methoxyphenyl]carbamate (CID 134948193) is tert-butyl N-[2-[(3S,5S,6S,9S)-5-ethenyl-6-(2-hydroxy-2-methylpropyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-5-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3S,5S,6S,9S)-5-ethenyl-6-(2-hydroxy-2-methylpropyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-5-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3S,5S,6S,9S)-5-ethenyl-6-(2-hydroxy-2-methylpropyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-5-methoxyphenyl]carbamate is C=C[C@]1(c2ccc(OC)cc2NC(=O)OC(C)(C)C)C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1CC(C)(C)O.
What is the InChIKey of tert-butyl N-[2-[(3S,5S,6S,9S)-5-ethenyl-6-(2-hydroxy-2-methylpropyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-5-methoxyphenyl]carbamate?
The InChIKey is YKJNXBGNSFPQCW-MIUQQGMZSA-N. The full InChI is InChI=1S/C28H39N3O6/c1-8-28(18-12-11-17(36-7)14-19(18)29-25(34)37-26(2,3)4)15-21-23(32)30-13-9-10-20(30)24(33)31(21)22(28)16-27(5,6)35/h8,11-12,14,20-22,35H,1,9-10,13,15-16H2,2-7H3,(H,29,34)/t20-,21-,22-,28+/m0/s1.
What are the key properties of tert-butyl N-[2-[(3S,5S,6S,9S)-5-ethenyl-6-(2-hydroxy-2-methylpropyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-5-methoxyphenyl]carbamate?
tert-butyl N-[2-[(3S,5S,6S,9S)-5-ethenyl-6-(2-hydroxy-2-methylpropyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-5-methoxyphenyl]carbamate has a molecular weight of 513.64 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3S,5S,6S,9S)-5-ethenyl-6-(2-hydroxy-2-methylpropyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-5-methoxyphenyl]carbamate is sourced from PubChem (CID 134948193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).