[(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

C31H35ClN2O6 — CID 70846537

IUPAC[(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
SMILESC/C=C(\C)OC(=O)N[C@@H](CCOCc1ccccc1)C(=O)NCc1ccc(Oc2ccc(C(C)O)cc2Cl)cc1
InChIInChI=1S/C31H35ClN2O6/c1-4-21(2)39-31(37)34-28(16-17-38-20-24-8-6-5-7-9-24)30(36)33-19-23-10-13-26(14-11-23)40-29-15-12-25(22(3)35)18-27(29)32/h4-15,18,22,28,35H,16-17,19-20H2,1-3H3,(H,33,36)(H,34,37)/b21-4+/t22?,28-/m0/s1
InChIKeyZYLZNZGEGVINEA-OAVYLXJRSA-N
MW567.08 g/mol
LogP6.43
Rot. Bonds13

About [(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

[(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 (PubChem CID 70846537) has the molecular formula C31H35ClN2O6 and a molecular weight of 567.08 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70846537
Molecular FormulaC31H35ClN2O6
Molecular Weight567.08 g/mol
Exact Mass566.22
IUPAC Name[(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
SMILESC/C=C(\C)OC(=O)N[C@@H](CCOCc1ccccc1)C(=O)NCc1ccc(Oc2ccc(C(C)O)cc2Cl)cc1
InChIInChI=1S/C31H35ClN2O6/c1-4-21(2)39-31(37)34-28(16-17-38-20-24-8-6-5-7-9-24)30(36)33-19-23-10-13-26(14-11-23)40-29-15-12-25(22(3)35)18-27(29)32/h4-15,18,22,28,35H,16-17,19-20H2,1-3H3,(H,33,36)(H,34,37)/b21-4+/t22?,28-/m0/s1
InChIKeyZYLZNZGEGVINEA-OAVYLXJRSA-N
XLogP6.43
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.08
LogP ≤ 56.43
H-Bond Donors ≤ 53
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)-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate with MolForge

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Related Compounds

[(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
2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide
CID 70846544
2-acetamido-N-benzyl-4-phenylmethoxybutanamide
CID 123170982
(1R)-1-[3-chloro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanol
CID 63374564
[3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid
CID 67534990
4-[2-chloro-4-(1-hydroxyethyl)phenoxy]benzamide
CID 62911692
(1R)-1-[4-(4-bromophenoxy)-3-chlorophenyl]ethanol
CID 78941541
(1S)-1-[3-chloro-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanol
CID 55182879
benzyl N-[3-methoxy-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamate
CID 77199497
benzyl N-[(2R)-3-methoxy-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamate
CID 66870075
(2S)-N-benzyl-2-(4-propan-2-ylphenoxy)propanamide
CID 9239248
(2R)-2-amino-N-[[4-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 119286412

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C(\C)OC(=O)N[C@@H](CCOCc1ccccc1)C(=O)NCc1ccc(Oc2ccc(C(C)O)cc2Cl)cc1.
What is the InChIKey of [(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?
The InChIKey is ZYLZNZGEGVINEA-OAVYLXJRSA-N. The full InChI is InChI=1S/C31H35ClN2O6/c1-4-21(2)39-31(37)34-28(16-17-38-20-24-8-6-5-7-9-24)30(36)33-19-23-10-13-26(14-11-23)40-29-15-12-25(22(3)35)18-27(29)32/h4-15,18,22,28,35H,16-17,19-20H2,1-3H3,(H,33,36)(H,34,37)/b21-4+/t22?,28-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 567.08 g/mol, XLogP of 6.43, 13 rotatable bonds, 3 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)-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate is sourced from PubChem (CID 70846537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).