[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate

C39H48N2O6 — CID 5175089

IUPAC[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
SMILESC=CCCC(Cc1ccccc1)C(=O)OCC(COCc1ccccc1)NC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C39H48N2O6/c1-3-5-22-35(25-31-16-9-6-10-17-31)39(45)47-30-36(29-46-28-33-20-13-8-14-21-33)40-38(44)34(15-4-2)26-37(43)41(23-24-42)27-32-18-11-7-12-19-32/h3-4,6-14,16-21,34-36,42H,1-2,5,15,22-30H2,(H,40,44)
InChIKeyBPLVQESWTJWVER-UHFFFAOYSA-N
MW640.82 g/mol
LogP5.66
Rot. Bonds22

About [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate

[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate (PubChem CID 5175089) has the molecular formula C39H48N2O6 and a molecular weight of 640.82 g/mol. Its IUPAC name is [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate.

Molecular Properties

Compound Name[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
PubChem CID5175089
Molecular FormulaC39H48N2O6
Molecular Weight640.82 g/mol
Exact Mass640.35
IUPAC Name[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
SMILESC=CCCC(Cc1ccccc1)C(=O)OCC(COCc1ccccc1)NC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C39H48N2O6/c1-3-5-22-35(25-31-16-9-6-10-17-31)39(45)47-30-36(29-46-28-33-20-13-8-14-21-33)40-38(44)34(15-4-2)26-37(43)41(23-24-42)27-32-18-11-7-12-19-32/h3-4,6-14,16-21,34-36,42H,1-2,5,15,22-30H2,(H,40,44)
InChIKeyBPLVQESWTJWVER-UHFFFAOYSA-N
XLogP5.66
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate 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

[(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate
CID 122407405
[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate
CID 6607336
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhept-6-enoate
CID 6605350
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
CID 4191994
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylpent-4-enoate
CID 6606389
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2S)-2-benzylpent-4-enoate
CID 6606401
[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate
CID 6606422
[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate
CID 6606425
[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate
CID 3574089
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 6606328
1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
CID 4116323
[(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate
CID 6607239

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate?
The IUPAC name of [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate (CID 5175089) is [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate.
What is the SMILES notation for [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate?
The canonical SMILES for [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate is C=CCCC(Cc1ccccc1)C(=O)OCC(COCc1ccccc1)NC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1.
What is the InChIKey of [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate?
The InChIKey is BPLVQESWTJWVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N2O6/c1-3-5-22-35(25-31-16-9-6-10-17-31)39(45)47-30-36(29-46-28-33-20-13-8-14-21-33)40-38(44)34(15-4-2)26-37(43)41(23-24-42)27-32-18-11-7-12-19-32/h3-4,6-14,16-21,34-36,42H,1-2,5,15,22-30H2,(H,40,44).
What are the key properties of [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate?
[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate has a molecular weight of 640.82 g/mol, XLogP of 5.66, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate is sourced from PubChem (CID 5175089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).