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

C27H34N3O5- — CID 131740410

IUPACN-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](C)N(C(=O)[O-])C(C)(C)C)cc1
InChIInChI=1S/C27H35N3O5/c1-19(30(26(33)34)27(2,3)4)25(32)29-22(12-11-20-9-7-6-8-10-20)15-18-24(31)28-21-13-16-23(35-5)17-14-21/h6-10,13-19,22H,11-12H2,1-5H3,(H,28,31)(H,29,32)(H,33,34)/p-1/b18-15+/t19-,22-/m0/s1
InChIKeyBNXZBDPHBMTGRI-MPIKPGADSA-M
MW480.59 g/mol
LogP3.14
Rot. Bonds10

About 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

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 (PubChem CID 131740410) has the molecular formula C27H34N3O5- and a molecular weight of 480.59 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-oxopropan-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-oxopropan-2-yl]carbamate
PubChem CID131740410
Molecular FormulaC27H34N3O5-
Molecular Weight480.59 g/mol
Exact Mass480.25
IUPAC NameN-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](C)N(C(=O)[O-])C(C)(C)C)cc1
InChIInChI=1S/C27H35N3O5/c1-19(30(26(33)34)27(2,3)4)25(32)29-22(12-11-20-9-7-6-8-10-20)15-18-24(31)28-21-13-16-23(35-5)17-14-21/h6-10,13-19,22H,11-12H2,1-5H3,(H,28,31)(H,29,32)(H,33,34)/p-1/b18-15+/t19-,22-/m0/s1
InChIKeyBNXZBDPHBMTGRI-MPIKPGADSA-M
XLogP3.14
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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

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
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
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939161
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
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
(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939033
4-amino-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 77352806
methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 50938569
(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67772398
(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-oxopropan-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-oxopropan-2-yl]carbamate (CID 131740410) is 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.
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-oxopropan-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-oxopropan-2-yl]carbamate is COc1ccc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](C)N(C(=O)[O-])C(C)(C)C)cc1.
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-oxopropan-2-yl]carbamate?
The InChIKey is BNXZBDPHBMTGRI-MPIKPGADSA-M. The full InChI is InChI=1S/C27H35N3O5/c1-19(30(26(33)34)27(2,3)4)25(32)29-22(12-11-20-9-7-6-8-10-20)15-18-24(31)28-21-13-16-23(35-5)17-14-21/h6-10,13-19,22H,11-12H2,1-5H3,(H,28,31)(H,29,32)(H,33,34)/p-1/b18-15+/t19-,22-/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-oxopropan-2-yl]carbamate?
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 has a molecular weight of 480.59 g/mol, XLogP of 3.14, 10 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-oxopropan-2-yl]carbamate is sourced from PubChem (CID 131740410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).