4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[2-[[2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoic acid;hydrochloride

C44H49ClN4O8 — CID 174203418

IUPAC4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[2-[[2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoic acid;hydrochloride
SMILESCNC(COCc1ccccc1)C(=O)NC(COc1ccc2ccccc2c1C(=O)NC(CC(=O)O)C(=O)NCCc1cccc(OC)c1)Cc1ccccc1.Cl
InChIInChI=1S/C44H48N4O8.ClH/c1-45-38(29-55-27-32-14-7-4-8-15-32)43(52)47-34(24-30-12-5-3-6-13-30)28-56-39-21-20-33-17-9-10-19-36(33)41(39)44(53)48-37(26-40(49)50)42(51)46-23-22-31-16-11-18-35(25-31)54-2;/h3-21,25,34,37-38,45H,22-24,26-29H2,1-2H3,(H,46,51)(H,47,52)(H,48,53)(H,49,50);1H
InChIKeyOGSZKJVNQYLRMY-UHFFFAOYSA-N
MW797.35 g/mol
LogP5.11
Rot. Bonds21

About 4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[2-[[2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoic acid;hydrochloride

4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[2-[[2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoic acid;hydrochloride (PubChem CID 174203418) has the molecular formula C44H49ClN4O8 and a molecular weight of 797.35 g/mol. Its IUPAC name is 4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[2-[[2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[2-[[2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoic acid;hydrochloride
PubChem CID174203418
Molecular FormulaC44H49ClN4O8
Molecular Weight797.35 g/mol
Exact Mass796.32
IUPAC Name4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[2-[[2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoic acid;hydrochloride
SMILESCNC(COCc1ccccc1)C(=O)NC(COc1ccc2ccccc2c1C(=O)NC(CC(=O)O)C(=O)NCCc1cccc(OC)c1)Cc1ccccc1.Cl
InChIInChI=1S/C44H48N4O8.ClH/c1-45-38(29-55-27-32-14-7-4-8-15-32)43(52)47-34(24-30-12-5-3-6-13-30)28-56-39-21-20-33-17-9-10-19-36(33)41(39)44(53)48-37(26-40(49)50)42(51)46-23-22-31-16-11-18-35(25-31)54-2;/h3-21,25,34,37-38,45H,22-24,26-29H2,1-2H3,(H,46,51)(H,47,52)(H,48,53)(H,49,50);1H
InChIKeyOGSZKJVNQYLRMY-UHFFFAOYSA-N
XLogP5.11
TPSA164.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.35
LogP ≤ 55.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[2-[[2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoic acid;hydrochloride with MolForge

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Related Compounds

prop-2-enyl (3S)-4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[(2R)-2-[[(2R)-2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoate;hydrochloride
CID 165124935
(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride
CID 174173069
N-[2-(3-methoxyphenyl)ethyl]-2-(3-phenylmethoxyphenyl)acetamide
CID 13406973
2-[3,5-bis(phenylmethoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 564164
5-amino-4-[[2-[[4-carboxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 142046839
4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride
CID 170649983
4-[3-(3-methoxyphenyl)propanoylamino]-5-phenylpentanoic acid
CID 120546697
2-chloro-N-[2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 107851262
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 111536720
2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 108900910
2-[2-(3-methoxyphenyl)ethylcarbamoylamino]butanoic acid
CID 103996278
1-[2-(3-methoxyphenyl)ethyl]-3-(1-phenylethyl)urea
CID 86992683

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[2-[[2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoic acid;hydrochloride?
The IUPAC name of 4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[2-[[2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoic acid;hydrochloride (CID 174203418) is 4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[2-[[2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for 4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[2-[[2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for 4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[2-[[2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoic acid;hydrochloride is CNC(COCc1ccccc1)C(=O)NC(COc1ccc2ccccc2c1C(=O)NC(CC(=O)O)C(=O)NCCc1cccc(OC)c1)Cc1ccccc1.Cl.
What is the InChIKey of 4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[2-[[2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoic acid;hydrochloride?
The InChIKey is OGSZKJVNQYLRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N4O8.ClH/c1-45-38(29-55-27-32-14-7-4-8-15-32)43(52)47-34(24-30-12-5-3-6-13-30)28-56-39-21-20-33-17-9-10-19-36(33)41(39)44(53)48-37(26-40(49)50)42(51)46-23-22-31-16-11-18-35(25-31)54-2;/h3-21,25,34,37-38,45H,22-24,26-29H2,1-2H3,(H,46,51)(H,47,52)(H,48,53)(H,49,50);1H.
What are the key properties of 4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[2-[[2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoic acid;hydrochloride?
4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[2-[[2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoic acid;hydrochloride has a molecular weight of 797.35 g/mol, XLogP of 5.11, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxyphenyl)ethylamino]-3-[[2-[2-[[2-(methylamino)-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]naphthalene-1-carbonyl]amino]-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 174203418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).