2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[2-[3-(4-methylphenoxy)-3-oxopropoxy]ethylcarbamothioylamino]phenyl]propyl]amino]acetic acid

C38H51N5O13S — CID 167353238

IUPAC2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[2-[3-(4-methylphenoxy)-3-oxopropoxy]ethylcarbamothioylamino]phenyl]propyl]amino]acetic acid
SMILESCc1ccc(OC(=O)CCOCCNC(=S)Nc2ccc(C[C@H](CN(CC(=O)O)[C@H]3CCCC[C@@H]3N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc2)cc1
InChIInChI=1S/C38H51N5O13S/c1-25-6-12-29(13-7-25)56-37(54)14-16-55-17-15-39-38(57)40-27-10-8-26(9-11-27)18-28(41(20-32(44)45)21-33(46)47)19-42(22-34(48)49)30-4-2-3-5-31(30)43(23-35(50)51)24-36(52)53/h6-13,28,30-31H,2-5,14-24H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H2,39,40,57)/t28-,30+,31+/m1/s1
InChIKeyNFWQWYSXXWDYOT-LMERMFHRSA-N
MW817.91 g/mol
LogP1.85
Rot. Bonds25

About 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[2-[3-(4-methylphenoxy)-3-oxopropoxy]ethylcarbamothioylamino]phenyl]propyl]amino]acetic acid

2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[2-[3-(4-methylphenoxy)-3-oxopropoxy]ethylcarbamothioylamino]phenyl]propyl]amino]acetic acid (PubChem CID 167353238) has the molecular formula C38H51N5O13S and a molecular weight of 817.91 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[2-[3-(4-methylphenoxy)-3-oxopropoxy]ethylcarbamothioylamino]phenyl]propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[2-[3-(4-methylphenoxy)-3-oxopropoxy]ethylcarbamothioylamino]phenyl]propyl]amino]acetic acid
PubChem CID167353238
Molecular FormulaC38H51N5O13S
Molecular Weight817.91 g/mol
Exact Mass817.32
IUPAC Name2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[2-[3-(4-methylphenoxy)-3-oxopropoxy]ethylcarbamothioylamino]phenyl]propyl]amino]acetic acid
SMILESCc1ccc(OC(=O)CCOCCNC(=S)Nc2ccc(C[C@H](CN(CC(=O)O)[C@H]3CCCC[C@@H]3N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc2)cc1
InChIInChI=1S/C38H51N5O13S/c1-25-6-12-29(13-7-25)56-37(54)14-16-55-17-15-39-38(57)40-27-10-8-26(9-11-27)18-28(41(20-32(44)45)21-33(46)47)19-42(22-34(48)49)30-4-2-3-5-31(30)43(23-35(50)51)24-36(52)53/h6-13,28,30-31H,2-5,14-24H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H2,39,40,57)/t28-,30+,31+/m1/s1
InChIKeyNFWQWYSXXWDYOT-LMERMFHRSA-N
XLogP1.85
TPSA255.81 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.91
LogP ≤ 51.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid
CID 142509221
2-[[2-[bis(carboxymethyl)amino]-3-(4-tert-butylphenyl)propyl]-[2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid
CID 154946317
2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid
CID 15338669
2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid
CID 58835800
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane
CID 163477255
(4-acetamidophenyl) 3-[2-[2-[2-[(4-methylphenyl)methoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 137492102
4-[3-[2-[2-[3-[[3-[[4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-[carboxymethyl(methyl)amino]cyclohexyl]amino]propyl]phenyl]carbamoyl]-5-isothiocyanatobenzoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid
CID 89370734
(2,5-dihydroxypyrrol-1-yl) 5-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-5-oxopentanoate
CID 91246154
2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 166950860
2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid
CID 162361946
tert-butyl 2-[[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]amino]acetate;(2,5-dioxopyrrolidin-1-yl) 5-(4-methylanilino)-5-oxopentanoate;2-(methylamino)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexanoic acid
CID 159116223
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid
CID 163276122

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[2-[3-(4-methylphenoxy)-3-oxopropoxy]ethylcarbamothioylamino]phenyl]propyl]amino]acetic acid?
The IUPAC name of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[2-[3-(4-methylphenoxy)-3-oxopropoxy]ethylcarbamothioylamino]phenyl]propyl]amino]acetic acid (CID 167353238) is 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[2-[3-(4-methylphenoxy)-3-oxopropoxy]ethylcarbamothioylamino]phenyl]propyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[2-[3-(4-methylphenoxy)-3-oxopropoxy]ethylcarbamothioylamino]phenyl]propyl]amino]acetic acid?
The canonical SMILES for 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[2-[3-(4-methylphenoxy)-3-oxopropoxy]ethylcarbamothioylamino]phenyl]propyl]amino]acetic acid is Cc1ccc(OC(=O)CCOCCNC(=S)Nc2ccc(C[C@H](CN(CC(=O)O)[C@H]3CCCC[C@@H]3N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[2-[3-(4-methylphenoxy)-3-oxopropoxy]ethylcarbamothioylamino]phenyl]propyl]amino]acetic acid?
The InChIKey is NFWQWYSXXWDYOT-LMERMFHRSA-N. The full InChI is InChI=1S/C38H51N5O13S/c1-25-6-12-29(13-7-25)56-37(54)14-16-55-17-15-39-38(57)40-27-10-8-26(9-11-27)18-28(41(20-32(44)45)21-33(46)47)19-42(22-34(48)49)30-4-2-3-5-31(30)43(23-35(50)51)24-36(52)53/h6-13,28,30-31H,2-5,14-24H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H2,39,40,57)/t28-,30+,31+/m1/s1.
What are the key properties of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[2-[3-(4-methylphenoxy)-3-oxopropoxy]ethylcarbamothioylamino]phenyl]propyl]amino]acetic acid?
2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[2-[3-(4-methylphenoxy)-3-oxopropoxy]ethylcarbamothioylamino]phenyl]propyl]amino]acetic acid has a molecular weight of 817.91 g/mol, XLogP of 1.85, 25 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[2-[3-(4-methylphenoxy)-3-oxopropoxy]ethylcarbamothioylamino]phenyl]propyl]amino]acetic acid is sourced from PubChem (CID 167353238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).