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

C64H57N7O17 — CID 155555684

IUPAC3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzoic acid
SMILESO=C(CCC(CCC(=O)NC(Cc1c(-c2cccc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(-c2cccc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)[N+](=O)[O-])NC(Cc1c(-c2cccc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C64H57N7O17/c72-52(65-49(61(81)82)31-43-40-16-1-4-19-46(40)68-55(43)34-10-7-13-37(28-34)58(75)76)22-25-64(71(87)88,26-23-53(73)66-50(62(83)84)32-44-41-17-2-5-20-47(41)69-56(44)35-11-8-14-38(29-35)59(77)78)27-24-54(74)67-51(63(85)86)33-45-42-18-3-6-21-48(42)70-57(45)36-12-9-15-39(30-36)60(79)80/h1-21,28-30,49-51,68-70H,22-27,31-33H2,(H,65,72)(H,66,73)(H,67,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)
InChIKeyWMIVYUYPIWZPPJ-UHFFFAOYSA-N
MW1196.19 g/mol
LogP8.32
Rot. Bonds28

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

3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzoic acid (PubChem CID 155555684) 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-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzoic acid
PubChem CID155555684
Molecular FormulaC64H57N7O17
Molecular Weight1196.19 g/mol
Exact Mass1195.38
IUPAC Name3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzoic acid
SMILESO=C(CCC(CCC(=O)NC(Cc1c(-c2cccc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(-c2cccc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)[N+](=O)[O-])NC(Cc1c(-c2cccc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C64H57N7O17/c72-52(65-49(61(81)82)31-43-40-16-1-4-19-46(40)68-55(43)34-10-7-13-37(28-34)58(75)76)22-25-64(71(87)88,26-23-53(73)66-50(62(83)84)32-44-41-17-2-5-20-47(41)69-56(44)35-11-8-14-38(29-35)59(77)78)27-24-54(74)67-51(63(85)86)33-45-42-18-3-6-21-48(42)70-57(45)36-12-9-15-39(30-36)60(79)80/h1-21,28-30,49-51,68-70H,22-27,31-33H2,(H,65,72)(H,66,73)(H,67,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)
InChIKeyWMIVYUYPIWZPPJ-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-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-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-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzoic acid?
The IUPAC name of 3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzoic acid (CID 155555684) is 3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzoic acid.
What is the SMILES notation for 3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzoic acid?
The canonical SMILES for 3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzoic acid is O=C(CCC(CCC(=O)NC(Cc1c(-c2cccc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(-c2cccc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)[N+](=O)[O-])NC(Cc1c(-c2cccc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzoic acid?
The InChIKey is WMIVYUYPIWZPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H57N7O17/c72-52(65-49(61(81)82)31-43-40-16-1-4-19-46(40)68-55(43)34-10-7-13-37(28-34)58(75)76)22-25-64(71(87)88,26-23-53(73)66-50(62(83)84)32-44-41-17-2-5-20-47(41)69-56(44)35-11-8-14-38(29-35)59(77)78)27-24-54(74)67-51(63(85)86)33-45-42-18-3-6-21-48(42)70-57(45)36-12-9-15-39(30-36)60(79)80/h1-21,28-30,49-51,68-70H,22-27,31-33H2,(H,65,72)(H,66,73)(H,67,74)(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-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzoic acid?
3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-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-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzoic acid is sourced from PubChem (CID 155555684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).