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

C64H57N7O17 — CID 166626817

IUPAC3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid
SMILESO=C(CCC(CCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)(CCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)[N+](=O)[O-])NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O
InChIInChI=1S/C64H57N7O17/c72-52(68-49(61(81)82)28-40-31-65-55-43(13-4-16-46(40)55)34-7-1-10-37(25-34)58(75)76)19-22-64(71(87)88,23-20-53(73)69-50(62(83)84)29-41-32-66-56-44(14-5-17-47(41)56)35-8-2-11-38(26-35)59(77)78)24-21-54(74)70-51(63(85)86)30-42-33-67-57-45(15-6-18-48(42)57)36-9-3-12-39(27-36)60(79)80/h1-18,25-27,31-33,49-51,65-67H,19-24,28-30H2,(H,68,72)(H,69,73)(H,70,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)
InChIKeyZJVCNTXCKXBQBR-UHFFFAOYSA-N
MW1196.19 g/mol
LogP8.32
Rot. Bonds28

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

3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid (PubChem CID 166626817) has the molecular formula C64H57N7O17 and a molecular weight of 1196.19 g/mol. Its IUPAC name is 3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid
PubChem CID166626817
Molecular FormulaC64H57N7O17
Molecular Weight1196.19 g/mol
Exact Mass1195.38
IUPAC Name3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid
SMILESO=C(CCC(CCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)(CCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)[N+](=O)[O-])NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O
InChIInChI=1S/C64H57N7O17/c72-52(68-49(61(81)82)28-40-31-65-55-43(13-4-16-46(40)55)34-7-1-10-37(25-34)58(75)76)19-22-64(71(87)88,23-20-53(73)69-50(62(83)84)29-41-32-66-56-44(14-5-17-47(41)56)35-8-2-11-38(26-35)59(77)78)24-21-54(74)70-51(63(85)86)30-42-33-67-57-45(15-6-18-48(42)57)36-9-3-12-39(27-36)60(79)80/h1-18,25-27,31-33,49-51,65-67H,19-24,28-30H2,(H,68,72)(H,69,73)(H,70,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)
InChIKeyZJVCNTXCKXBQBR-UHFFFAOYSA-N
XLogP8.32
TPSA401.61 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001196.19
LogP ≤ 58.32
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid?
The IUPAC name of 3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid (CID 166626817) is 3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid.
What is the SMILES notation for 3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid?
The canonical SMILES for 3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid is O=C(CCC(CCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)(CCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)[N+](=O)[O-])NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O.
What is the InChIKey of 3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid?
The InChIKey is ZJVCNTXCKXBQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H57N7O17/c72-52(68-49(61(81)82)28-40-31-65-55-43(13-4-16-46(40)55)34-7-1-10-37(25-34)58(75)76)19-22-64(71(87)88,23-20-53(73)69-50(62(83)84)29-41-32-66-56-44(14-5-17-47(41)56)35-8-2-11-38(26-35)59(77)78)24-21-54(74)70-51(63(85)86)30-42-33-67-57-45(15-6-18-48(42)57)36-9-3-12-39(27-36)60(79)80/h1-18,25-27,31-33,49-51,65-67H,19-24,28-30H2,(H,68,72)(H,69,73)(H,70,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86).
What are the key properties of 3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid?
3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid has a molecular weight of 1196.19 g/mol, XLogP of 8.32, 28 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid is sourced from PubChem (CID 166626817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).