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

C22H32N3O4- — CID 86666401

IUPACN-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(dimethylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](C(=O)N[C@H](/C=C/C(=O)N(C)C)CCc1ccccc1)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C22H33N3O4/c1-16(25(21(28)29)22(2,3)4)20(27)23-18(14-15-19(26)24(5)6)13-12-17-10-8-7-9-11-17/h7-11,14-16,18H,12-13H2,1-6H3,(H,23,27)(H,28,29)/p-1/b15-14+/t16-,18-/m0/s1
InChIKeyHKMDTNAVXMBUFO-YARQWZEPSA-M
MW402.52 g/mol
LogP1.58
Rot. Bonds8

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

N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(dimethylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 86666401) has the molecular formula C22H32N3O4- and a molecular weight of 402.52 g/mol. Its IUPAC name is N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(dimethylamino)-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-(dimethylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID86666401
Molecular FormulaC22H32N3O4-
Molecular Weight402.52 g/mol
Exact Mass402.24
IUPAC NameN-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(dimethylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](C(=O)N[C@H](/C=C/C(=O)N(C)C)CCc1ccccc1)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C22H33N3O4/c1-16(25(21(28)29)22(2,3)4)20(27)23-18(14-15-19(26)24(5)6)13-12-17-10-8-7-9-11-17/h7-11,14-16,18H,12-13H2,1-6H3,(H,23,27)(H,28,29)/p-1/b15-14+/t16-,18-/m0/s1
InChIKeyHKMDTNAVXMBUFO-YARQWZEPSA-M
XLogP1.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(dimethylamino)-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-[(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-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 131740410
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
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide
CID 50938788
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]-6-phenyl-N-propylhex-2-enamide
CID 50938680
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939161
(2S)-2-[acetyl(tert-butyl)amino]-N-benzylpropanamide
CID 70458040
methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 50938569
benzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate
CID 71598105
N-[(2S)-1-[[(E,4S,5S)-1-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-5-methyl-1-oxohept-2-en-4-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate
CID 86666406
benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate
CID 102041272

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(dimethylamino)-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-(dimethylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate (CID 86666401) is N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@@H](C(=O)N[C@H](/C=C/C(=O)N(C)C)CCc1ccccc1)N(C(=O)[O-])C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(dimethylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is HKMDTNAVXMBUFO-YARQWZEPSA-M. The full InChI is InChI=1S/C22H33N3O4/c1-16(25(21(28)29)22(2,3)4)20(27)23-18(14-15-19(26)24(5)6)13-12-17-10-8-7-9-11-17/h7-11,14-16,18H,12-13H2,1-6H3,(H,23,27)(H,28,29)/p-1/b15-14+/t16-,18-/m0/s1.
What are the key properties of N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(dimethylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate?
N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(dimethylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 402.52 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(dimethylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86666401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).