5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(ethylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid

C37H37ClN10O10S — CID 175412242

IUPAC5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(ethylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
SMILESCCS(=O)(=O)NC(=O)Nc1ccc(CC(C(=O)Nc2ccc3c(c2)cc(C(=O)O)n3C(=O)OC(C)(C)C)N2CCN(c3cc(Cl)ccc3-n3cnnn3)C(=O)C2=O)cc1
InChIInChI=1S/C37H37ClN10O10S/c1-5-59(56,57)42-35(54)41-24-9-6-21(7-10-24)16-29(46-15-14-45(32(50)33(46)51)28-19-23(38)8-12-27(28)47-20-39-43-44-47)31(49)40-25-11-13-26-22(17-25)18-30(34(52)53)48(26)36(55)58-37(2,3)4/h6-13,17-20,29H,5,14-16H2,1-4H3,(H,40,49)(H,52,53)(H2,41,42,54)
InChIKeyZXXYSQWLRBXSEJ-UHFFFAOYSA-N
MW849.28 g/mol
LogP3.65
Rot. Bonds11

About 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(ethylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid

5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(ethylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid (PubChem CID 175412242) has the molecular formula C37H37ClN10O10S and a molecular weight of 849.28 g/mol. Its IUPAC name is 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(ethylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(ethylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
PubChem CID175412242
Molecular FormulaC37H37ClN10O10S
Molecular Weight849.28 g/mol
Exact Mass848.21
IUPAC Name5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(ethylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
SMILESCCS(=O)(=O)NC(=O)Nc1ccc(CC(C(=O)Nc2ccc3c(c2)cc(C(=O)O)n3C(=O)OC(C)(C)C)N2CCN(c3cc(Cl)ccc3-n3cnnn3)C(=O)C2=O)cc1
InChIInChI=1S/C37H37ClN10O10S/c1-5-59(56,57)42-35(54)41-24-9-6-21(7-10-24)16-29(46-15-14-45(32(50)33(46)51)28-19-23(38)8-12-27(28)47-20-39-43-44-47)31(49)40-25-11-13-26-22(17-25)18-30(34(52)53)48(26)36(55)58-37(2,3)4/h6-13,17-20,29H,5,14-16H2,1-4H3,(H,40,49)(H,52,53)(H2,41,42,54)
InChIKeyZXXYSQWLRBXSEJ-UHFFFAOYSA-N
XLogP3.65
TPSA257.12 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.28
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(ethylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(ethylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
The IUPAC name of 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(ethylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid (CID 175412242) is 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(ethylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(ethylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
The canonical SMILES for 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(ethylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid is CCS(=O)(=O)NC(=O)Nc1ccc(CC(C(=O)Nc2ccc3c(c2)cc(C(=O)O)n3C(=O)OC(C)(C)C)N2CCN(c3cc(Cl)ccc3-n3cnnn3)C(=O)C2=O)cc1.
What is the InChIKey of 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(ethylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
The InChIKey is ZXXYSQWLRBXSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClN10O10S/c1-5-59(56,57)42-35(54)41-24-9-6-21(7-10-24)16-29(46-15-14-45(32(50)33(46)51)28-19-23(38)8-12-27(28)47-20-39-43-44-47)31(49)40-25-11-13-26-22(17-25)18-30(34(52)53)48(26)36(55)58-37(2,3)4/h6-13,17-20,29H,5,14-16H2,1-4H3,(H,40,49)(H,52,53)(H2,41,42,54).
What are the key properties of 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(ethylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(ethylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid has a molecular weight of 849.28 g/mol, XLogP of 3.65, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(ethylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid is sourced from PubChem (CID 175412242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).