(2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid

C27H43N7O13S — CID 159733719

IUPAC(2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
SMILESCC(=O)CCC(NC(=O)CC[C@H](CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCc1nn[nH]n1)C(=O)O)C(=O)O
InChIInChI=1S/C27H43N7O13S/c1-18(35)7-9-21(27(42)43)29-24(38)10-8-19(26(40)41)16-20(36)17-47-14-13-46-12-11-28-23(37)6-3-15-48(44,45)32-25(39)5-2-4-22-30-33-34-31-22/h19,21H,2-17H2,1H3,(H,28,37)(H,29,38)(H,32,39)(H,40,41)(H,42,43)(H,30,31,33,34)/t19-,21?/m1/s1
InChIKeyGWHPWLGJPQAQIZ-YMBRHYMPSA-N
MW705.74 g/mol
LogP-1.72
Rot. Bonds28

About (2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid

(2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid (PubChem CID 159733719) has the molecular formula C27H43N7O13S and a molecular weight of 705.74 g/mol. Its IUPAC name is (2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
PubChem CID159733719
Molecular FormulaC27H43N7O13S
Molecular Weight705.74 g/mol
Exact Mass705.26
IUPAC Name(2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
SMILESCC(=O)CCC(NC(=O)CC[C@H](CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCc1nn[nH]n1)C(=O)O)C(=O)O
InChIInChI=1S/C27H43N7O13S/c1-18(35)7-9-21(27(42)43)29-24(38)10-8-19(26(40)41)16-20(36)17-47-14-13-46-12-11-28-23(37)6-3-15-48(44,45)32-25(39)5-2-4-22-30-33-34-31-22/h19,21H,2-17H2,1H3,(H,28,37)(H,29,38)(H,32,39)(H,40,41)(H,42,43)(H,30,31,33,34)/t19-,21?/m1/s1
InChIKeyGWHPWLGJPQAQIZ-YMBRHYMPSA-N
XLogP-1.72
TPSA303.10 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.74
LogP ≤ 5-1.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

18-[[4-[2-[2-[(4R)-4-carboxy-7-[(1-carboxy-4-oxopentyl)amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid
CID 58427292
2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid
CID 160571166
2-[3-[[7-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 162151376
(2R)-2-[3-[[7-[2-[2-[[(1S)-5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 162151374
5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 123697479
(2S)-2-[[(4S)-4-carboxy-4-[4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-oxopentanoic acid
CID 59616483
(2S)-2-[[(4S)-4-carboxy-4-[6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoylamino]butanoyl]amino]-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-oxopentanoic acid
CID 59616538
2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 159772365
2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 159324032
2-[3-[(1-carboxy-4-oxohexyl)amino]-3-oxopropyl]-4-oxo-7-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]heptanoic acid;N-[4-(4-methylphenyl)-4-oxobutyl]-2-(2-propoxyethoxy)acetamide
CID 162196886
(2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid
CID 159561648
(2S)-5-amino-2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 139387411

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid?
The IUPAC name of (2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid (CID 159733719) is (2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid.
What is the SMILES notation for (2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid?
The canonical SMILES for (2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid is CC(=O)CCC(NC(=O)CC[C@H](CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCc1nn[nH]n1)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid?
The InChIKey is GWHPWLGJPQAQIZ-YMBRHYMPSA-N. The full InChI is InChI=1S/C27H43N7O13S/c1-18(35)7-9-21(27(42)43)29-24(38)10-8-19(26(40)41)16-20(36)17-47-14-13-46-12-11-28-23(37)6-3-15-48(44,45)32-25(39)5-2-4-22-30-33-34-31-22/h19,21H,2-17H2,1H3,(H,28,37)(H,29,38)(H,32,39)(H,40,41)(H,42,43)(H,30,31,33,34)/t19-,21?/m1/s1.
What are the key properties of (2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid?
(2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid has a molecular weight of 705.74 g/mol, XLogP of -1.72, 28 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid is sourced from PubChem (CID 159733719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).