N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-9-methyl-2,6,7-trioxodecan-3-yl]-3-methylimidazole-4-carboxamide

C30H42N4O6 — CID 148533581

IUPACN-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-9-methyl-2,6,7-trioxodecan-3-yl]-3-methylimidazole-4-carboxamide
SMILESCCC(CC)CCC(=O)Cn1cccc(CC(=O)[C@H](CCC(=O)C(=O)CC(C)C)NC(=O)c2cncn2C)c1=O
InChIInChI=1S/C30H42N4O6/c1-6-21(7-2)10-11-23(35)18-34-14-8-9-22(30(34)40)16-27(37)24(12-13-26(36)28(38)15-20(3)4)32-29(39)25-17-31-19-33(25)5/h8-9,14,17,19-21,24H,6-7,10-13,15-16,18H2,1-5H3,(H,32,39)/t24-/m0/s1
InChIKeyMQTGGCCXWDUMRA-DEOSSOPVSA-N
MW554.69 g/mol
LogP3.24
Rot. Bonds18

About N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-9-methyl-2,6,7-trioxodecan-3-yl]-3-methylimidazole-4-carboxamide

N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-9-methyl-2,6,7-trioxodecan-3-yl]-3-methylimidazole-4-carboxamide (PubChem CID 148533581) has the molecular formula C30H42N4O6 and a molecular weight of 554.69 g/mol. Its IUPAC name is N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-9-methyl-2,6,7-trioxodecan-3-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-9-methyl-2,6,7-trioxodecan-3-yl]-3-methylimidazole-4-carboxamide
PubChem CID148533581
Molecular FormulaC30H42N4O6
Molecular Weight554.69 g/mol
Exact Mass554.31
IUPAC NameN-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-9-methyl-2,6,7-trioxodecan-3-yl]-3-methylimidazole-4-carboxamide
SMILESCCC(CC)CCC(=O)Cn1cccc(CC(=O)[C@H](CCC(=O)C(=O)CC(C)C)NC(=O)c2cncn2C)c1=O
InChIInChI=1S/C30H42N4O6/c1-6-21(7-2)10-11-23(35)18-34-14-8-9-22(30(34)40)16-27(37)24(12-13-26(36)28(38)15-20(3)4)32-29(39)25-17-31-19-33(25)5/h8-9,14,17,19-21,24H,6-7,10-13,15-16,18H2,1-5H3,(H,32,39)/t24-/m0/s1
InChIKeyMQTGGCCXWDUMRA-DEOSSOPVSA-N
XLogP3.24
TPSA137.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-9-methyl-2,6,7-trioxodecan-3-yl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-9-methyl-2,6,7-trioxodecan-3-yl]-3-methylimidazole-4-carboxamide (CID 148533581) is N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-9-methyl-2,6,7-trioxodecan-3-yl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-9-methyl-2,6,7-trioxodecan-3-yl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-9-methyl-2,6,7-trioxodecan-3-yl]-3-methylimidazole-4-carboxamide is CCC(CC)CCC(=O)Cn1cccc(CC(=O)[C@H](CCC(=O)C(=O)CC(C)C)NC(=O)c2cncn2C)c1=O.
What is the InChIKey of N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-9-methyl-2,6,7-trioxodecan-3-yl]-3-methylimidazole-4-carboxamide?
The InChIKey is MQTGGCCXWDUMRA-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H42N4O6/c1-6-21(7-2)10-11-23(35)18-34-14-8-9-22(30(34)40)16-27(37)24(12-13-26(36)28(38)15-20(3)4)32-29(39)25-17-31-19-33(25)5/h8-9,14,17,19-21,24H,6-7,10-13,15-16,18H2,1-5H3,(H,32,39)/t24-/m0/s1.
What are the key properties of N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-9-methyl-2,6,7-trioxodecan-3-yl]-3-methylimidazole-4-carboxamide?
N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-9-methyl-2,6,7-trioxodecan-3-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 554.69 g/mol, XLogP of 3.24, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-9-methyl-2,6,7-trioxodecan-3-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 148533581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).