4-[[3-[2-carboxy-2-[[7-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]indol-1-yl]methyl]benzoic acid

C67H63N7O17 — CID 155515705

IUPAC4-[[3-[2-carboxy-2-[[7-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]indol-1-yl]methyl]benzoic acid
SMILESO=C(CCC(CCC(=O)NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O)[N+](=O)[O-])NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O
InChIInChI=1S/C67H63N7O17/c75-58(68-52(64(84)85)31-46-37-71(55-10-4-1-7-49(46)55)34-40-13-19-43(20-14-40)61(78)79)25-28-67(74(90)91,29-26-59(76)69-53(65(86)87)32-47-38-72(56-11-5-2-8-50(47)56)35-41-15-21-44(22-16-41)62(80)81)30-27-60(77)70-54(66(88)89)33-48-39-73(57-12-6-3-9-51(48)57)36-42-17-23-45(24-18-42)63(82)83/h1-24,37-39,52-54H,25-36H2,(H,68,75)(H,69,76)(H,70,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)
InChIKeyMFRCGWFINYQCFE-UHFFFAOYSA-N
MW1238.27 g/mol
LogP7.88
Rot. Bonds31

About 4-[[3-[2-carboxy-2-[[7-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]indol-1-yl]methyl]benzoic acid

4-[[3-[2-carboxy-2-[[7-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]indol-1-yl]methyl]benzoic acid (PubChem CID 155515705) has the molecular formula C67H63N7O17 and a molecular weight of 1238.27 g/mol. Its IUPAC name is 4-[[3-[2-carboxy-2-[[7-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[2-carboxy-2-[[7-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]indol-1-yl]methyl]benzoic acid
PubChem CID155515705
Molecular FormulaC67H63N7O17
Molecular Weight1238.27 g/mol
Exact Mass1237.43
IUPAC Name4-[[3-[2-carboxy-2-[[7-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]indol-1-yl]methyl]benzoic acid
SMILESO=C(CCC(CCC(=O)NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O)[N+](=O)[O-])NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O
InChIInChI=1S/C67H63N7O17/c75-58(68-52(64(84)85)31-46-37-71(55-10-4-1-7-49(46)55)34-40-13-19-43(20-14-40)61(78)79)25-28-67(74(90)91,29-26-59(76)69-53(65(86)87)32-47-38-72(56-11-5-2-8-50(47)56)35-41-15-21-44(22-16-41)62(80)81)30-27-60(77)70-54(66(88)89)33-48-39-73(57-12-6-3-9-51(48)57)36-42-17-23-45(24-18-42)63(82)83/h1-24,37-39,52-54H,25-36H2,(H,68,75)(H,69,76)(H,70,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)
InChIKeyMFRCGWFINYQCFE-UHFFFAOYSA-N
XLogP7.88
TPSA369.03 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001238.27
LogP ≤ 57.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[3-[2-carboxy-2-[[7-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]indol-1-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-carboxy-2-[[7-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[2-carboxy-2-[[7-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]indol-1-yl]methyl]benzoic acid (CID 155515705) is 4-[[3-[2-carboxy-2-[[7-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[2-carboxy-2-[[7-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[2-carboxy-2-[[7-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]indol-1-yl]methyl]benzoic acid is O=C(CCC(CCC(=O)NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O)[N+](=O)[O-])NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O.
What is the InChIKey of 4-[[3-[2-carboxy-2-[[7-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]indol-1-yl]methyl]benzoic acid?
The InChIKey is MFRCGWFINYQCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H63N7O17/c75-58(68-52(64(84)85)31-46-37-71(55-10-4-1-7-49(46)55)34-40-13-19-43(20-14-40)61(78)79)25-28-67(74(90)91,29-26-59(76)69-53(65(86)87)32-47-38-72(56-11-5-2-8-50(47)56)35-41-15-21-44(22-16-41)62(80)81)30-27-60(77)70-54(66(88)89)33-48-39-73(57-12-6-3-9-51(48)57)36-42-17-23-45(24-18-42)63(82)83/h1-24,37-39,52-54H,25-36H2,(H,68,75)(H,69,76)(H,70,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89).
What are the key properties of 4-[[3-[2-carboxy-2-[[7-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]indol-1-yl]methyl]benzoic acid?
4-[[3-[2-carboxy-2-[[7-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]indol-1-yl]methyl]benzoic acid has a molecular weight of 1238.27 g/mol, XLogP of 7.88, 31 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-carboxy-2-[[7-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 155515705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).