2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid

C41H63N7O14 — CID 138528898

IUPAC2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid
SMILESCCc1cccc(C(=O)NCCCCC(NC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)CNC(=O)CCOCCOCCOCCNC(=O)C2CCC(C(N)=O)CC2)C(=O)O)c1
InChIInChI=1S/C41H63N7O14/c1-2-27-6-5-7-30(24-27)39(56)43-16-4-3-8-32(41(58)59)48-35(51)26-46-40(57)31(13-14-36(52)53)47-34(50)25-45-33(49)15-18-60-20-22-62-23-21-61-19-17-44-38(55)29-11-9-28(10-12-29)37(42)54/h5-7,24,28-29,31-32H,2-4,8-23,25-26H2,1H3,(H2,42,54)(H,43,56)(H,44,55)(H,45,49)(H,46,57)(H,47,50)(H,48,51)(H,52,53)(H,58,59)/t28?,29?,31-,32?/m1/s1
InChIKeySJDLSOMRIHUVOC-XHCHNDPFSA-N
MW877.99 g/mol
LogP-0.85
Rot. Bonds32

About 2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid

2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid (PubChem CID 138528898) has the molecular formula C41H63N7O14 and a molecular weight of 877.99 g/mol. Its IUPAC name is 2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid
PubChem CID138528898
Molecular FormulaC41H63N7O14
Molecular Weight877.99 g/mol
Exact Mass877.44
IUPAC Name2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid
SMILESCCc1cccc(C(=O)NCCCCC(NC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)CNC(=O)CCOCCOCCOCCNC(=O)C2CCC(C(N)=O)CC2)C(=O)O)c1
InChIInChI=1S/C41H63N7O14/c1-2-27-6-5-7-30(24-27)39(56)43-16-4-3-8-32(41(58)59)48-35(51)26-46-40(57)31(13-14-36(52)53)47-34(50)25-45-33(49)15-18-60-20-22-62-23-21-61-19-17-44-38(55)29-11-9-28(10-12-29)37(42)54/h5-7,24,28-29,31-32H,2-4,8-23,25-26H2,1H3,(H2,42,54)(H,43,56)(H,44,55)(H,45,49)(H,46,57)(H,47,50)(H,48,51)(H,52,53)(H,58,59)/t28?,29?,31-,32?/m1/s1
InChIKeySJDLSOMRIHUVOC-XHCHNDPFSA-N
XLogP-0.85
TPSA319.98 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.99
LogP ≤ 5-0.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid with MolForge

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Related Compounds

2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid
CID 144844820
(2S)-2-[[(1S)-5-[[(2S)-2-[3-[[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-(3-carboxyphenyl)propanoyl]amino]propanoylamino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 176806541
(2S)-2-[[(1S)-5-[[(2S)-2-[[4-[[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid
CID 176714977
(2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2-aminoethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 118501832
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 59476973
5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid
CID 90278425
(4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid
CID 166816274
5-[2-[2-[2-[2-[2-[2-[[1-carboxy-5-(propanoylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoic acid
CID 88913068
(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300709
(2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid
CID 178180151
(2S)-2-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-2-cyclopropylacetic acid
CID 177024856
3-[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1-carboxybutyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]benzoic acid
CID 176714975

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid?
The IUPAC name of 2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid (CID 138528898) is 2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid.
What is the SMILES notation for 2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid?
The canonical SMILES for 2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid is CCc1cccc(C(=O)NCCCCC(NC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)CNC(=O)CCOCCOCCOCCNC(=O)C2CCC(C(N)=O)CC2)C(=O)O)c1.
What is the InChIKey of 2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid?
The InChIKey is SJDLSOMRIHUVOC-XHCHNDPFSA-N. The full InChI is InChI=1S/C41H63N7O14/c1-2-27-6-5-7-30(24-27)39(56)43-16-4-3-8-32(41(58)59)48-35(51)26-46-40(57)31(13-14-36(52)53)47-34(50)25-45-33(49)15-18-60-20-22-62-23-21-61-19-17-44-38(55)29-11-9-28(10-12-29)37(42)54/h5-7,24,28-29,31-32H,2-4,8-23,25-26H2,1H3,(H2,42,54)(H,43,56)(H,44,55)(H,45,49)(H,46,57)(H,47,50)(H,48,51)(H,52,53)(H,58,59)/t28?,29?,31-,32?/m1/s1.
What are the key properties of 2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid?
2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid has a molecular weight of 877.99 g/mol, XLogP of -0.85, 32 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid is sourced from PubChem (CID 138528898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).