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

C64H63N7O14 — CID 155555933

IUPAC2-[[7-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CC(NC(=O)CCC(CCC(=O)NC(Cc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)C(=O)O)(CCC(=O)NC(Cc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)C(=O)O)[N+](=O)[O-])C(=O)O)cc1
InChIInChI=1S/C64H63N7O14/c1-83-40-22-16-37(17-23-40)58-46(43-10-4-7-13-49(43)68-58)34-52(61(75)76)65-55(72)28-31-64(71(81)82,32-29-56(73)66-53(62(77)78)35-47-44-11-5-8-14-50(44)69-59(47)38-18-24-41(84-2)25-19-38)33-30-57(74)67-54(63(79)80)36-48-45-12-6-9-15-51(45)70-60(48)39-20-26-42(85-3)27-21-39/h4-27,52-54,68-70H,28-36H2,1-3H3,(H,65,72)(H,66,73)(H,67,74)(H,75,76)(H,77,78)(H,79,80)
InChIKeyQWRXXKURRFAMOQ-UHFFFAOYSA-N
MW1154.24 g/mol
LogP9.25
Rot. Bonds28

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

2-[[7-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid (PubChem CID 155555933) has the molecular formula C64H63N7O14 and a molecular weight of 1154.24 g/mol. Its IUPAC name is 2-[[7-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[[7-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid
PubChem CID155555933
Molecular FormulaC64H63N7O14
Molecular Weight1154.24 g/mol
Exact Mass1153.44
IUPAC Name2-[[7-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CC(NC(=O)CCC(CCC(=O)NC(Cc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)C(=O)O)(CCC(=O)NC(Cc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)C(=O)O)[N+](=O)[O-])C(=O)O)cc1
InChIInChI=1S/C64H63N7O14/c1-83-40-22-16-37(17-23-40)58-46(43-10-4-7-13-49(43)68-58)34-52(61(75)76)65-55(72)28-31-64(71(81)82,32-29-56(73)66-53(62(77)78)35-47-44-11-5-8-14-50(44)69-59(47)38-18-24-41(84-2)25-19-38)33-30-57(74)67-54(63(79)80)36-48-45-12-6-9-15-51(45)70-60(48)39-20-26-42(85-3)27-21-39/h4-27,52-54,68-70H,28-36H2,1-3H3,(H,65,72)(H,66,73)(H,67,74)(H,75,76)(H,77,78)(H,79,80)
InChIKeyQWRXXKURRFAMOQ-UHFFFAOYSA-N
XLogP9.25
TPSA317.40 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001154.24
LogP ≤ 59.25
H-Bond Donors ≤ 59
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 2-[[7-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid with MolForge

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Related Compounds

CID 11664499
CID 11664499
CID 11578056
CID 11578056
CID 11599797
CID 11599797
CID 16750122
CID 16750122
CID 44439836
CID 44439836
CID 155521753
CID 155521753
CID 155555684
CID 155555684
CID 11664428
CID 11664428
CID 53231324
CID 53231324
CID 53231426
CID 53231426
CID 54580882
CID 54580882
CID 155538587
CID 155538587

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of 2-[[7-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid (CID 155555933) is 2-[[7-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 2-[[7-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 2-[[7-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid is COc1ccc(-c2[nH]c3ccccc3c2CC(NC(=O)CCC(CCC(=O)NC(Cc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)C(=O)O)(CCC(=O)NC(Cc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)C(=O)O)[N+](=O)[O-])C(=O)O)cc1.
What is the InChIKey of 2-[[7-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is QWRXXKURRFAMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H63N7O14/c1-83-40-22-16-37(17-23-40)58-46(43-10-4-7-13-49(43)68-58)34-52(61(75)76)65-55(72)28-31-64(71(81)82,32-29-56(73)66-53(62(77)78)35-47-44-11-5-8-14-50(44)69-59(47)38-18-24-41(84-2)25-19-38)33-30-57(74)67-54(63(79)80)36-48-45-12-6-9-15-51(45)70-60(48)39-20-26-42(85-3)27-21-39/h4-27,52-54,68-70H,28-36H2,1-3H3,(H,65,72)(H,66,73)(H,67,74)(H,75,76)(H,77,78)(H,79,80).
What are the key properties of 2-[[7-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid?
2-[[7-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid has a molecular weight of 1154.24 g/mol, XLogP of 9.25, 28 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 155555933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).