2-[[[1,10-bis[9-[4-(N-acetyloxy-C-methylcarbonimidoyl)phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]-10-oxodec-1-enoxy]-carboxymethylidene]amino]oxy-2-nitrosoacetic acid

C68H56N6O14S2 — CID 90694749

IUPAC2-[[[1,10-bis[9-[4-(N-acetyloxy-C-methylcarbonimidoyl)phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]-10-oxodec-1-enoxy]-carboxymethylidene]amino]oxy-2-nitrosoacetic acid
SMILESCC(=O)ON=C(C)c1ccc(-n2c3ccc(C(=O)CCCCCCCC=C(OC(=NOC(N=O)C(=O)O)C(=O)O)c4ccc5c(c4)c4cc(C(=O)c6cccs6)ccc4n5-c4ccc(C(C)=NOC(C)=O)cc4)cc3c3cc(C(=O)c4cccs4)ccc32)cc1
InChIInChI=1S/C68H56N6O14S2/c1-39(70-86-41(3)75)43-17-25-49(26-18-43)73-55-29-21-45(35-51(55)53-37-47(23-31-57(53)73)63(78)61-15-11-33-89-61)59(77)13-9-7-5-6-8-10-14-60(85-66(68(82)83)72-88-65(69-84)67(80)81)46-22-30-56-52(36-46)54-38-48(64(79)62-16-12-34-90-62)24-32-58(54)74(56)50-27-19-44(20-28-50)40(2)71-87-42(4)76/h11-12,14-38,65H,5-10,13H2,1-4H3,(H,80,81)(H,82,83)
InChIKeyILBZYAWEABITMP-UHFFFAOYSA-N
MW1245.36 g/mol
LogP14.60
Rot. Bonds25

About 2-[[[1,10-bis[9-[4-(N-acetyloxy-C-methylcarbonimidoyl)phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]-10-oxodec-1-enoxy]-carboxymethylidene]amino]oxy-2-nitrosoacetic acid

2-[[[1,10-bis[9-[4-(N-acetyloxy-C-methylcarbonimidoyl)phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]-10-oxodec-1-enoxy]-carboxymethylidene]amino]oxy-2-nitrosoacetic acid (PubChem CID 90694749) has the molecular formula C68H56N6O14S2 and a molecular weight of 1245.36 g/mol. Its IUPAC name is 2-[[[1,10-bis[9-[4-(N-acetyloxy-C-methylcarbonimidoyl)phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]-10-oxodec-1-enoxy]-carboxymethylidene]amino]oxy-2-nitrosoacetic acid.

Molecular Properties

Compound Name2-[[[1,10-bis[9-[4-(N-acetyloxy-C-methylcarbonimidoyl)phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]-10-oxodec-1-enoxy]-carboxymethylidene]amino]oxy-2-nitrosoacetic acid
PubChem CID90694749
Molecular FormulaC68H56N6O14S2
Molecular Weight1245.36 g/mol
Exact Mass1244.33
IUPAC Name2-[[[1,10-bis[9-[4-(N-acetyloxy-C-methylcarbonimidoyl)phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]-10-oxodec-1-enoxy]-carboxymethylidene]amino]oxy-2-nitrosoacetic acid
SMILESCC(=O)ON=C(C)c1ccc(-n2c3ccc(C(=O)CCCCCCCC=C(OC(=NOC(N=O)C(=O)O)C(=O)O)c4ccc5c(c4)c4cc(C(=O)c6cccs6)ccc4n5-c4ccc(C(C)=NOC(C)=O)cc4)cc3c3cc(C(=O)c4cccs4)ccc32)cc1
InChIInChI=1S/C68H56N6O14S2/c1-39(70-86-41(3)75)43-17-25-49(26-18-43)73-55-29-21-45(35-51(55)53-37-47(23-31-57(53)73)63(78)61-15-11-33-89-61)59(77)13-9-7-5-6-8-10-14-60(85-66(68(82)83)72-88-65(69-84)67(80)81)46-22-30-56-52(36-46)54-38-48(64(79)62-16-12-34-90-62)24-32-58(54)74(56)50-27-19-44(20-28-50)40(2)71-87-42(4)76/h11-12,14-38,65H,5-10,13H2,1-4H3,(H,80,81)(H,82,83)
InChIKeyILBZYAWEABITMP-UHFFFAOYSA-N
XLogP14.60
TPSA273.24 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.36
LogP ≤ 514.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1,10-bis[9-[4-(N-acetyloxy-C-methylcarbonimidoyl)phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]-10-oxodec-1-enoxy]-carboxymethylidene]amino]oxy-2-nitrosoacetic acid?
The IUPAC name of 2-[[[1,10-bis[9-[4-(N-acetyloxy-C-methylcarbonimidoyl)phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]-10-oxodec-1-enoxy]-carboxymethylidene]amino]oxy-2-nitrosoacetic acid (CID 90694749) is 2-[[[1,10-bis[9-[4-(N-acetyloxy-C-methylcarbonimidoyl)phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]-10-oxodec-1-enoxy]-carboxymethylidene]amino]oxy-2-nitrosoacetic acid.
What is the SMILES notation for 2-[[[1,10-bis[9-[4-(N-acetyloxy-C-methylcarbonimidoyl)phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]-10-oxodec-1-enoxy]-carboxymethylidene]amino]oxy-2-nitrosoacetic acid?
The canonical SMILES for 2-[[[1,10-bis[9-[4-(N-acetyloxy-C-methylcarbonimidoyl)phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]-10-oxodec-1-enoxy]-carboxymethylidene]amino]oxy-2-nitrosoacetic acid is CC(=O)ON=C(C)c1ccc(-n2c3ccc(C(=O)CCCCCCCC=C(OC(=NOC(N=O)C(=O)O)C(=O)O)c4ccc5c(c4)c4cc(C(=O)c6cccs6)ccc4n5-c4ccc(C(C)=NOC(C)=O)cc4)cc3c3cc(C(=O)c4cccs4)ccc32)cc1.
What is the InChIKey of 2-[[[1,10-bis[9-[4-(N-acetyloxy-C-methylcarbonimidoyl)phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]-10-oxodec-1-enoxy]-carboxymethylidene]amino]oxy-2-nitrosoacetic acid?
The InChIKey is ILBZYAWEABITMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56N6O14S2/c1-39(70-86-41(3)75)43-17-25-49(26-18-43)73-55-29-21-45(35-51(55)53-37-47(23-31-57(53)73)63(78)61-15-11-33-89-61)59(77)13-9-7-5-6-8-10-14-60(85-66(68(82)83)72-88-65(69-84)67(80)81)46-22-30-56-52(36-46)54-38-48(64(79)62-16-12-34-90-62)24-32-58(54)74(56)50-27-19-44(20-28-50)40(2)71-87-42(4)76/h11-12,14-38,65H,5-10,13H2,1-4H3,(H,80,81)(H,82,83).
What are the key properties of 2-[[[1,10-bis[9-[4-(N-acetyloxy-C-methylcarbonimidoyl)phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]-10-oxodec-1-enoxy]-carboxymethylidene]amino]oxy-2-nitrosoacetic acid?
2-[[[1,10-bis[9-[4-(N-acetyloxy-C-methylcarbonimidoyl)phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]-10-oxodec-1-enoxy]-carboxymethylidene]amino]oxy-2-nitrosoacetic acid has a molecular weight of 1245.36 g/mol, XLogP of 14.60, 25 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1,10-bis[9-[4-(N-acetyloxy-C-methylcarbonimidoyl)phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]-10-oxodec-1-enoxy]-carboxymethylidene]amino]oxy-2-nitrosoacetic acid is sourced from PubChem (CID 90694749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).