tert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate

C30H40N2O5 — CID 161205632

IUPACtert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate
SMILESCOc1ccc(NC(=O)/C=C/[C@H](CCc2ccccc2)CC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C30H40N2O5/c1-21(2)28(32-29(35)37-30(3,4)5)26(33)20-23(13-12-22-10-8-7-9-11-22)14-19-27(34)31-24-15-17-25(36-6)18-16-24/h7-11,14-19,21,23,28H,12-13,20H2,1-6H3,(H,31,34)(H,32,35)/b19-14+/t23-,28-/m0/s1
InChIKeyZORGHUTZULVXKR-NIJUPKNRSA-N
MW508.66 g/mol
LogP5.95
Rot. Bonds12

About tert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate

tert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate (PubChem CID 161205632) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is tert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate
PubChem CID161205632
Molecular FormulaC30H40N2O5
Molecular Weight508.66 g/mol
Exact Mass508.29
IUPAC Nametert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate
SMILESCOc1ccc(NC(=O)/C=C/[C@H](CCc2ccccc2)CC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C30H40N2O5/c1-21(2)28(32-29(35)37-30(3,4)5)26(33)20-23(13-12-22-10-8-7-9-11-22)14-19-27(34)31-24-15-17-25(36-6)18-16-24/h7-11,14-19,21,23,28H,12-13,20H2,1-6H3,(H,31,34)(H,32,35)/b19-14+/t23-,28-/m0/s1
InChIKeyZORGHUTZULVXKR-NIJUPKNRSA-N
XLogP5.95
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E,3R)-6-(4-methoxyanilino)-6-oxo-3-(2-phenylethyl)hex-4-enoate;4-methoxyaniline;(E,4R)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-(2-phenylethyl)hex-2-enoic acid
CID 159653698
4-amino-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 77352806
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 2218191
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939161
tert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate
CID 10545490
N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 131740410
tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039034
tert-butyl N-[1-[butan-2-yl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041599
tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039604
3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 71245585
tert-butyl-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 67773053

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate (CID 161205632) is tert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate is COc1ccc(NC(=O)/C=C/[C@H](CCc2ccccc2)CC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate?
The InChIKey is ZORGHUTZULVXKR-NIJUPKNRSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-21(2)28(32-29(35)37-30(3,4)5)26(33)20-23(13-12-22-10-8-7-9-11-22)14-19-27(34)31-24-15-17-25(36-6)18-16-24/h7-11,14-19,21,23,28H,12-13,20H2,1-6H3,(H,31,34)(H,32,35)/b19-14+/t23-,28-/m0/s1.
What are the key properties of tert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate?
tert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate has a molecular weight of 508.66 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate is sourced from PubChem (CID 161205632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).