5-[[7-formyl-16-(5-nitroso-5-oxopentyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carbonyl]-methylamino]pentanoic acid

C35H29N3O8 — CID 146616022

IUPAC5-[[7-formyl-16-(5-nitroso-5-oxopentyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carbonyl]-methylamino]pentanoic acid
SMILESCN(CCCCC(=O)O)C(=O)c1ccc2c3ccc4c5c(ccc(c6ccc(C=O)c1c62)c53)C(=O)N(CCCCC(=O)N=O)C4=O
InChIInChI=1S/C35H29N3O8/c1-37(16-4-3-7-28(41)42)33(43)24-13-10-21-23-12-15-26-32-25(34(44)38(35(26)45)17-5-2-6-27(40)36-46)14-11-22(31(23)32)20-9-8-19(18-39)29(24)30(20)21/h8-15,18H,2-7,16-17H2,1H3,(H,41,42)
InChIKeyWDYZXEGLDXKMLW-UHFFFAOYSA-N
MW619.63 g/mol
LogP5.94
Rot. Bonds12

About 5-[[7-formyl-16-(5-nitroso-5-oxopentyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carbonyl]-methylamino]pentanoic acid

5-[[7-formyl-16-(5-nitroso-5-oxopentyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carbonyl]-methylamino]pentanoic acid (PubChem CID 146616022) has the molecular formula C35H29N3O8 and a molecular weight of 619.63 g/mol. Its IUPAC name is 5-[[7-formyl-16-(5-nitroso-5-oxopentyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carbonyl]-methylamino]pentanoic acid.

Molecular Properties

Compound Name5-[[7-formyl-16-(5-nitroso-5-oxopentyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carbonyl]-methylamino]pentanoic acid
PubChem CID146616022
Molecular FormulaC35H29N3O8
Molecular Weight619.63 g/mol
Exact Mass619.20
IUPAC Name5-[[7-formyl-16-(5-nitroso-5-oxopentyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carbonyl]-methylamino]pentanoic acid
SMILESCN(CCCCC(=O)O)C(=O)c1ccc2c3ccc4c5c(ccc(c6ccc(C=O)c1c62)c53)C(=O)N(CCCCC(=O)N=O)C4=O
InChIInChI=1S/C35H29N3O8/c1-37(16-4-3-7-28(41)42)33(43)24-13-10-21-23-12-15-26-32-25(34(44)38(35(26)45)17-5-2-6-27(40)36-46)14-11-22(31(23)32)20-9-8-19(18-39)29(24)30(20)21/h8-15,18H,2-7,16-17H2,1H3,(H,41,42)
InChIKeyWDYZXEGLDXKMLW-UHFFFAOYSA-N
XLogP5.94
TPSA158.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.63
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-[[7-formyl-16-(5-nitroso-5-oxopentyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carbonyl]-methylamino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[7-formyl-16-(5-nitroso-5-oxopentyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carbonyl]-methylamino]pentanoic acid?
The IUPAC name of 5-[[7-formyl-16-(5-nitroso-5-oxopentyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carbonyl]-methylamino]pentanoic acid (CID 146616022) is 5-[[7-formyl-16-(5-nitroso-5-oxopentyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carbonyl]-methylamino]pentanoic acid.
What is the SMILES notation for 5-[[7-formyl-16-(5-nitroso-5-oxopentyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carbonyl]-methylamino]pentanoic acid?
The canonical SMILES for 5-[[7-formyl-16-(5-nitroso-5-oxopentyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carbonyl]-methylamino]pentanoic acid is CN(CCCCC(=O)O)C(=O)c1ccc2c3ccc4c5c(ccc(c6ccc(C=O)c1c62)c53)C(=O)N(CCCCC(=O)N=O)C4=O.
What is the InChIKey of 5-[[7-formyl-16-(5-nitroso-5-oxopentyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carbonyl]-methylamino]pentanoic acid?
The InChIKey is WDYZXEGLDXKMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N3O8/c1-37(16-4-3-7-28(41)42)33(43)24-13-10-21-23-12-15-26-32-25(34(44)38(35(26)45)17-5-2-6-27(40)36-46)14-11-22(31(23)32)20-9-8-19(18-39)29(24)30(20)21/h8-15,18H,2-7,16-17H2,1H3,(H,41,42).
What are the key properties of 5-[[7-formyl-16-(5-nitroso-5-oxopentyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carbonyl]-methylamino]pentanoic acid?
5-[[7-formyl-16-(5-nitroso-5-oxopentyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carbonyl]-methylamino]pentanoic acid has a molecular weight of 619.63 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-formyl-16-(5-nitroso-5-oxopentyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carbonyl]-methylamino]pentanoic acid is sourced from PubChem (CID 146616022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).