(2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid

C41H71N7O11S — CID 159561648

IUPAC(2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid
SMILESCCC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)CCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O
InChIInChI=1S/C41H71N7O11S/c1-2-33(49)26-27-35(41(56)57)43-38(52)28-25-32(40(54)55)31-34(50)21-19-29-42-37(51)24-20-30-60(58,59)46-39(53)23-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-36-44-47-48-45-36/h32,35H,2-31H2,1H3,(H,42,51)(H,43,52)(H,46,53)(H,54,55)(H,56,57)(H,44,45,47,48)/t32-,35+/m1/s1
InChIKeyZZIOZRQHJBKMFX-LDNVYYCDSA-N
MW870.12 g/mol
LogP5.27
Rot. Bonds40

About (2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid

(2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid (PubChem CID 159561648) has the molecular formula C41H71N7O11S and a molecular weight of 870.12 g/mol. Its IUPAC name is (2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid
PubChem CID159561648
Molecular FormulaC41H71N7O11S
Molecular Weight870.12 g/mol
Exact Mass869.49
IUPAC Name(2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid
SMILESCCC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)CCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O
InChIInChI=1S/C41H71N7O11S/c1-2-33(49)26-27-35(41(56)57)43-38(52)28-25-32(40(54)55)31-34(50)21-19-29-42-37(51)24-20-30-60(58,59)46-39(53)23-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-36-44-47-48-45-36/h32,35H,2-31H2,1H3,(H,42,51)(H,43,52)(H,46,53)(H,54,55)(H,56,57)(H,44,45,47,48)/t32-,35+/m1/s1
InChIKeyZZIOZRQHJBKMFX-LDNVYYCDSA-N
XLogP5.27
TPSA284.64 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500870.12
LogP ≤ 55.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid
CID 162072611
2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid
CID 161359933
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
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
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
(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
(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
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
N-butylpropanamide;18-[[5-carboxy-8-(1-carboxypropylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid
CID 157367603
(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
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid?
The IUPAC name of (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) is (2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid.
What is the SMILES notation for (2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid?
The canonical SMILES for (2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid is CCC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)CCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid?
The InChIKey is ZZIOZRQHJBKMFX-LDNVYYCDSA-N. The full InChI is InChI=1S/C41H71N7O11S/c1-2-33(49)26-27-35(41(56)57)43-38(52)28-25-32(40(54)55)31-34(50)21-19-29-42-37(51)24-20-30-60(58,59)46-39(53)23-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-36-44-47-48-45-36/h32,35H,2-31H2,1H3,(H,42,51)(H,43,52)(H,46,53)(H,54,55)(H,56,57)(H,44,45,47,48)/t32-,35+/m1/s1.
What are the key properties of (2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid?
(2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid has a molecular weight of 870.12 g/mol, XLogP of 5.27, 40 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid is sourced from PubChem (CID 159561648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).