N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate

C28H36N3O5- — CID 86666411

IUPACN-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@@H](C(=O)N[C@H](/C=C/C(=O)Nc1ccc(OC)cc1)CCc1ccccc1)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C28H37N3O5/c1-6-24(31(27(34)35)28(2,3)4)26(33)30-22(13-12-20-10-8-7-9-11-20)16-19-25(32)29-21-14-17-23(36-5)18-15-21/h7-11,14-19,22,24H,6,12-13H2,1-5H3,(H,29,32)(H,30,33)(H,34,35)/p-1/b19-16+/t22-,24-/m0/s1
InChIKeyVBEBWAGTNWLBRX-PPIOEHGWSA-M
MW494.61 g/mol
LogP3.53
Rot. Bonds11

About N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate

N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 86666411) has the molecular formula C28H36N3O5- and a molecular weight of 494.61 g/mol. Its IUPAC name is N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID86666411
Molecular FormulaC28H36N3O5-
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC NameN-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@@H](C(=O)N[C@H](/C=C/C(=O)Nc1ccc(OC)cc1)CCc1ccccc1)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C28H37N3O5/c1-6-24(31(27(34)35)28(2,3)4)26(33)30-22(13-12-20-10-8-7-9-11-20)16-19-25(32)29-21-14-17-23(36-5)18-15-21/h7-11,14-19,22,24H,6,12-13H2,1-5H3,(H,29,32)(H,30,33)(H,34,35)/p-1/b19-16+/t22-,24-/m0/s1
InChIKeyVBEBWAGTNWLBRX-PPIOEHGWSA-M
XLogP3.53
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.53
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-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 67773053
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
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939161
(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939033
N-[(2S)-1-[[(E,3S)-6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate
CID 86666400
4-amino-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 77352806
N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(dimethylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 86666401
(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67772398
methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 50938569
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67773808
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
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide
CID 50939833

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate (CID 86666411) is N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate is CC[C@@H](C(=O)N[C@H](/C=C/C(=O)Nc1ccc(OC)cc1)CCc1ccccc1)N(C(=O)[O-])C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is VBEBWAGTNWLBRX-PPIOEHGWSA-M. The full InChI is InChI=1S/C28H37N3O5/c1-6-24(31(27(34)35)28(2,3)4)26(33)30-22(13-12-20-10-8-7-9-11-20)16-19-25(32)29-21-14-17-23(36-5)18-15-21/h7-11,14-19,22,24H,6,12-13H2,1-5H3,(H,29,32)(H,30,33)(H,34,35)/p-1/b19-16+/t22-,24-/m0/s1.
What are the key properties of N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate?
N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 494.61 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86666411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).