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

C47H53ClN4O8 — CID 165124935

IUPACprop-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
SMILESC=CCOC(=O)C[C@H](NC(=O)c1c(OC[C@@H](Cc2ccccc2)NC(=O)[C@@H](COCc2ccccc2)NC)ccc2ccccc12)C(=O)NCCc1cccc(OC)c1.Cl
InChIInChI=1S/C47H52N4O8.ClH/c1-4-26-58-43(52)29-40(45(53)49-25-24-34-18-13-20-38(28-34)56-3)51-47(55)44-39-21-12-11-19-36(39)22-23-42(44)59-31-37(27-33-14-7-5-8-15-33)50-46(54)41(48-2)32-57-30-35-16-9-6-10-17-35;/h4-23,28,37,40-41,48H,1,24-27,29-32H2,2-3H3,(H,49,53)(H,50,54)(H,51,55);1H/t37-,40+,41-;/m1./s1
InChIKeyPDXBLFDMTXSKMU-USISGJCYSA-N
MW837.41 g/mol
LogP5.76
Rot. Bonds23

About 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

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 (PubChem CID 165124935) has the molecular formula C47H53ClN4O8 and a molecular weight of 837.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID165124935
Molecular FormulaC47H53ClN4O8
Molecular Weight837.41 g/mol
Exact Mass836.36
IUPAC Nameprop-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
SMILESC=CCOC(=O)C[C@H](NC(=O)c1c(OC[C@@H](Cc2ccccc2)NC(=O)[C@@H](COCc2ccccc2)NC)ccc2ccccc12)C(=O)NCCc1cccc(OC)c1.Cl
InChIInChI=1S/C47H52N4O8.ClH/c1-4-26-58-43(52)29-40(45(53)49-25-24-34-18-13-20-38(28-34)56-3)51-47(55)44-39-21-12-11-19-36(39)22-23-42(44)59-31-37(27-33-14-7-5-8-15-33)50-46(54)41(48-2)32-57-30-35-16-9-6-10-17-35;/h4-23,28,37,40-41,48H,1,24-27,29-32H2,2-3H3,(H,49,53)(H,50,54)(H,51,55);1H/t37-,40+,41-;/m1./s1
InChIKeyPDXBLFDMTXSKMU-USISGJCYSA-N
XLogP5.76
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.41
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride
CID 174173069
methyl 3-[(3-methoxyphenyl)methoxy]-2-methylpropanoate
CID 43537941
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
benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11733270
(2S)-2-[[(2R)-4-amino-2-[[16-[[(2R)-3-hydroxy-1-[[(2R)-1-[2-(3-methoxyphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 53348061
(2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 58633539
[(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid
CID 169258186
2-chloro-N-[2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 107851262
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 111536720

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)C[C@H](NC(=O)c1c(OC[C@@H](Cc2ccccc2)NC(=O)[C@@H](COCc2ccccc2)NC)ccc2ccccc12)C(=O)NCCc1cccc(OC)c1.Cl.
What is the InChIKey of 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?
The InChIKey is PDXBLFDMTXSKMU-USISGJCYSA-N. The full InChI is InChI=1S/C47H52N4O8.ClH/c1-4-26-58-43(52)29-40(45(53)49-25-24-34-18-13-20-38(28-34)56-3)51-47(55)44-39-21-12-11-19-36(39)22-23-42(44)59-31-37(27-33-14-7-5-8-15-33)50-46(54)41(48-2)32-57-30-35-16-9-6-10-17-35;/h4-23,28,37,40-41,48H,1,24-27,29-32H2,2-3H3,(H,49,53)(H,50,54)(H,51,55);1H/t37-,40+,41-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 837.41 g/mol, XLogP of 5.76, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165124935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).