[(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate

C28H36ClN3O6 — CID 70846596

IUPAC[(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate
SMILESC/C=C(\C)OC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCc1ccc(Oc2ccc(C(C)O)cc2Cl)cc1
InChIInChI=1S/C28H36ClN3O6/c1-5-18(2)37-28(36)32-25(8-6-7-15-30-20(4)34)27(35)31-17-21-9-12-23(13-10-21)38-26-14-11-22(19(3)33)16-24(26)29/h5,9-14,16,19,25,33H,6-8,15,17H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/b18-5+/t19?,25-/m0/s1
InChIKeyAJWNGWHGQWTSRR-KOOUXFDVSA-N
MW546.06 g/mol
LogP5.13
Rot. Bonds13

About [(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate

[(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 70846596) has the molecular formula C28H36ClN3O6 and a molecular weight of 546.06 g/mol. Its IUPAC name is [(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Name[(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate
PubChem CID70846596
Molecular FormulaC28H36ClN3O6
Molecular Weight546.06 g/mol
Exact Mass545.23
IUPAC Name[(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate
SMILESC/C=C(\C)OC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCc1ccc(Oc2ccc(C(C)O)cc2Cl)cc1
InChIInChI=1S/C28H36ClN3O6/c1-5-18(2)37-28(36)32-25(8-6-7-15-30-20(4)34)27(35)31-17-21-9-12-23(13-10-21)38-26-14-11-22(19(3)33)16-24(26)29/h5,9-14,16,19,25,33H,6-8,15,17H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/b18-5+/t19?,25-/m0/s1
InChIKeyAJWNGWHGQWTSRR-KOOUXFDVSA-N
XLogP5.13
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.06
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-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

[(E)-but-2-en-2-yl] N-[(2S)-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate
CID 70846537
2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide
CID 70846544
N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 89026377
(1R)-1-[3-chloro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanol
CID 63374564
N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide
CID 70846518
4-[2-chloro-4-(1-hydroxyethyl)phenoxy]benzamide
CID 62911692
(1R)-1-[4-(4-bromophenoxy)-3-chlorophenyl]ethanol
CID 78941541
[3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid
CID 67534990
(1R)-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]ethanol
CID 78941592
benzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate
CID 171649634
(2R)-2-acetamido-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 45486407
N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine
CID 81145340

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of [(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate (CID 70846596) is [(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for [(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for [(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate is C/C=C(\C)OC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCc1ccc(Oc2ccc(C(C)O)cc2Cl)cc1.
What is the InChIKey of [(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is AJWNGWHGQWTSRR-KOOUXFDVSA-N. The full InChI is InChI=1S/C28H36ClN3O6/c1-5-18(2)37-28(36)32-25(8-6-7-15-30-20(4)34)27(35)31-17-21-9-12-23(13-10-21)38-26-14-11-22(19(3)33)16-24(26)29/h5,9-14,16,19,25,33H,6-8,15,17H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/b18-5+/t19?,25-/m0/s1.
What are the key properties of [(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate?
[(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 546.06 g/mol, XLogP of 5.13, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 70846596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).