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

C27H34N3O4- — CID 86666400

IUPACN-[(2S)-1-[[(E,3S)-6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate
SMILESC[C@@H](C(=O)N[C@H](/C=C/C(=O)NCc1ccccc1)CCc1ccccc1)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C27H35N3O4/c1-20(30(26(33)34)27(2,3)4)25(32)29-23(16-15-21-11-7-5-8-12-21)17-18-24(31)28-19-22-13-9-6-10-14-22/h5-14,17-18,20,23H,15-16,19H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/p-1/b18-17+/t20-,23-/m0/s1
InChIKeyGRTCSHZIUGLULD-CUBNLNSISA-M
MW464.59 g/mol
LogP2.81
Rot. Bonds10

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

N-[(2S)-1-[[(E,3S)-6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate (PubChem CID 86666400) has the molecular formula C27H34N3O4- and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate.

Molecular Properties

Compound NameN-[(2S)-1-[[(E,3S)-6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate
PubChem CID86666400
Molecular FormulaC27H34N3O4-
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC NameN-[(2S)-1-[[(E,3S)-6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate
SMILESC[C@@H](C(=O)N[C@H](/C=C/C(=O)NCc1ccccc1)CCc1ccccc1)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C27H35N3O4/c1-20(30(26(33)34)27(2,3)4)25(32)29-23(16-15-21-11-7-5-8-12-21)17-18-24(31)28-19-22-13-9-6-10-14-22/h5-14,17-18,20,23H,15-16,19H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/p-1/b18-17+/t20-,23-/m0/s1
InChIKeyGRTCSHZIUGLULD-CUBNLNSISA-M
XLogP2.81
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(E,3S)-6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

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
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
(2S)-2-[acetyl(tert-butyl)amino]-N-benzylpropanamide
CID 70458040
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide
CID 50938680
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-[(2S)-1-[[6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 67610182
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939161
methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 50938569
(2Z,4Z)-N,N'-dibenzylhexa-2,4-dienediamide
CID 102438932
2,2-dimethyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 51374320

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E,3S)-6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate?
The IUPAC name of 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) is N-[(2S)-1-[[(E,3S)-6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate.
What is the SMILES notation for N-[(2S)-1-[[(E,3S)-6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate?
The canonical SMILES for N-[(2S)-1-[[(E,3S)-6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate is C[C@@H](C(=O)N[C@H](/C=C/C(=O)NCc1ccccc1)CCc1ccccc1)N(C(=O)[O-])C(C)(C)C.
What is the InChIKey of N-[(2S)-1-[[(E,3S)-6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate?
The InChIKey is GRTCSHZIUGLULD-CUBNLNSISA-M. The full InChI is InChI=1S/C27H35N3O4/c1-20(30(26(33)34)27(2,3)4)25(32)29-23(16-15-21-11-7-5-8-12-21)17-18-24(31)28-19-22-13-9-6-10-14-22/h5-14,17-18,20,23H,15-16,19H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/p-1/b18-17+/t20-,23-/m0/s1.
What are the key properties of N-[(2S)-1-[[(E,3S)-6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate?
N-[(2S)-1-[[(E,3S)-6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate has a molecular weight of 464.59 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(E,3S)-6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate is sourced from PubChem (CID 86666400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).