[4-[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[1-[2-[[2-[(6-methoxy-1,6-dioxohexan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-formylphenyl]methanesulfonic acid

C41H49N5O13S — CID 142046847

IUPAC[4-[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[1-[2-[[2-[(6-methoxy-1,6-dioxohexan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-formylphenyl]methanesulfonic acid
SMILESCCOc1ccc2ccccc2c1C(=O)NC(Cc1ccc(CS(=O)(=O)O)c(C=O)c1)C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(=O)NC(C=O)CCCC(=O)OC
InChIInChI=1S/C41H49N5O13S/c1-4-59-34-17-16-27-9-5-6-11-31(27)37(34)40(53)45-32(20-26-14-15-28(24-60(55,56)57)29(19-26)22-47)38(51)43-25(2)41(54)46-18-8-12-33(46)39(52)42-21-35(49)44-30(23-48)10-7-13-36(50)58-3/h5-6,9,11,14-17,19,22-23,25,30,32-33H,4,7-8,10,12-13,18,20-21,24H2,1-3H3,(H,42,52)(H,43,51)(H,44,49)(H,45,53)(H,55,56,57)
InChIKeyHWPWAXJSGXGCTR-UHFFFAOYSA-N
MW851.93 g/mol
LogP1.42
Rot. Bonds21

About [4-[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[1-[2-[[2-[(6-methoxy-1,6-dioxohexan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-formylphenyl]methanesulfonic acid

[4-[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[1-[2-[[2-[(6-methoxy-1,6-dioxohexan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-formylphenyl]methanesulfonic acid (PubChem CID 142046847) has the molecular formula C41H49N5O13S and a molecular weight of 851.93 g/mol. Its IUPAC name is [4-[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[1-[2-[[2-[(6-methoxy-1,6-dioxohexan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-formylphenyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[1-[2-[[2-[(6-methoxy-1,6-dioxohexan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-formylphenyl]methanesulfonic acid
PubChem CID142046847
Molecular FormulaC41H49N5O13S
Molecular Weight851.93 g/mol
Exact Mass851.30
IUPAC Name[4-[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[1-[2-[[2-[(6-methoxy-1,6-dioxohexan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-formylphenyl]methanesulfonic acid
SMILESCCOc1ccc2ccccc2c1C(=O)NC(Cc1ccc(CS(=O)(=O)O)c(C=O)c1)C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(=O)NC(C=O)CCCC(=O)OC
InChIInChI=1S/C41H49N5O13S/c1-4-59-34-17-16-27-9-5-6-11-31(27)37(34)40(53)45-32(20-26-14-15-28(24-60(55,56)57)29(19-26)22-47)38(51)43-25(2)41(54)46-18-8-12-33(46)39(52)42-21-35(49)44-30(23-48)10-7-13-36(50)58-3/h5-6,9,11,14-17,19,22-23,25,30,32-33H,4,7-8,10,12-13,18,20-21,24H2,1-3H3,(H,42,52)(H,43,51)(H,44,49)(H,45,53)(H,55,56,57)
InChIKeyHWPWAXJSGXGCTR-UHFFFAOYSA-N
XLogP1.42
TPSA260.75 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.93
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[1-[2-[[2-[(6-methoxy-1,6-dioxohexan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-formylphenyl]methanesulfonic acid with MolForge

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Related Compounds

CID 59925730
CID 59925730
(5S)-5-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(tert-butylamino)-6-oxohexanoic acid
CID 59925717
6-(tert-butylamino)-5-(2-formamidopropanoylamino)-6-oxohexanoic acid;[4-[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-oxopropyl]phenyl]methanesulfonic acid;3-methyl-1-benzothiophene;propane
CID 142046823
ethane;2-[3-[[[2-[[(2S)-1-[2-[[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-2-[4-(sulfomethyl)phenyl]sulfanylacetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]methyl]phenyl]acetic acid;4-methyl-1H-isothiochromene;propane
CID 142166900
(2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid
CID 135254963
(4S)-4-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-5-[[(2S)-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]pentanoic acid
CID 25271576
methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 5487372
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 166628218
methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate
CID 146018354
(4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 78333415
methyl 4-[[(2R)-1-[[(2S)-1-[(2S)-2-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 59372836
(3S)-3-[[1-[(2S)-2-(naphthalene-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001866

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[1-[2-[[2-[(6-methoxy-1,6-dioxohexan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-formylphenyl]methanesulfonic acid?
The IUPAC name of [4-[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[1-[2-[[2-[(6-methoxy-1,6-dioxohexan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-formylphenyl]methanesulfonic acid (CID 142046847) is [4-[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[1-[2-[[2-[(6-methoxy-1,6-dioxohexan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-formylphenyl]methanesulfonic acid.
What is the SMILES notation for [4-[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[1-[2-[[2-[(6-methoxy-1,6-dioxohexan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-formylphenyl]methanesulfonic acid?
The canonical SMILES for [4-[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[1-[2-[[2-[(6-methoxy-1,6-dioxohexan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-formylphenyl]methanesulfonic acid is CCOc1ccc2ccccc2c1C(=O)NC(Cc1ccc(CS(=O)(=O)O)c(C=O)c1)C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(=O)NC(C=O)CCCC(=O)OC.
What is the InChIKey of [4-[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[1-[2-[[2-[(6-methoxy-1,6-dioxohexan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-formylphenyl]methanesulfonic acid?
The InChIKey is HWPWAXJSGXGCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N5O13S/c1-4-59-34-17-16-27-9-5-6-11-31(27)37(34)40(53)45-32(20-26-14-15-28(24-60(55,56)57)29(19-26)22-47)38(51)43-25(2)41(54)46-18-8-12-33(46)39(52)42-21-35(49)44-30(23-48)10-7-13-36(50)58-3/h5-6,9,11,14-17,19,22-23,25,30,32-33H,4,7-8,10,12-13,18,20-21,24H2,1-3H3,(H,42,52)(H,43,51)(H,44,49)(H,45,53)(H,55,56,57).
What are the key properties of [4-[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[1-[2-[[2-[(6-methoxy-1,6-dioxohexan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-formylphenyl]methanesulfonic acid?
[4-[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[1-[2-[[2-[(6-methoxy-1,6-dioxohexan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-formylphenyl]methanesulfonic acid has a molecular weight of 851.93 g/mol, XLogP of 1.42, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[1-[2-[[2-[(6-methoxy-1,6-dioxohexan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-formylphenyl]methanesulfonic acid is sourced from PubChem (CID 142046847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).