5-[[6-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid

C22H35N5O8 — CID 59903927

IUPAC5-[[6-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(NC(=O)C(CCC(=O)O)NC(C)C)C(=O)C(C)C
InChIInChI=1S/C22H35N5O8/c1-13(2)21(31)16(25-22(32)17(24-14(3)4)6-8-19(28)29)7-9-20(30)35-11-10-26-15(5)23-12-18(26)27(33)34/h12-14,16-17,24H,6-11H2,1-5H3,(H,25,32)(H,28,29)
InChIKeyKMJBUDJRSIRCCV-UHFFFAOYSA-N
MW497.55 g/mol
LogP1.36
Rot. Bonds16

About 5-[[6-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid

5-[[6-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid (PubChem CID 59903927) has the molecular formula C22H35N5O8 and a molecular weight of 497.55 g/mol. Its IUPAC name is 5-[[6-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-[[6-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid
PubChem CID59903927
Molecular FormulaC22H35N5O8
Molecular Weight497.55 g/mol
Exact Mass497.25
IUPAC Name5-[[6-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(NC(=O)C(CCC(=O)O)NC(C)C)C(=O)C(C)C
InChIInChI=1S/C22H35N5O8/c1-13(2)21(31)16(25-22(32)17(24-14(3)4)6-8-19(28)29)7-9-20(30)35-11-10-26-15(5)23-12-18(26)27(33)34/h12-14,16-17,24H,6-11H2,1-5H3,(H,25,32)(H,28,29)
InChIKeyKMJBUDJRSIRCCV-UHFFFAOYSA-N
XLogP1.36
TPSA182.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 5-[[6-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid (CID 59903927) is 5-[[6-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 5-[[6-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 5-[[6-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid is Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(NC(=O)C(CCC(=O)O)NC(C)C)C(=O)C(C)C.
What is the InChIKey of 5-[[6-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid?
The InChIKey is KMJBUDJRSIRCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O8/c1-13(2)21(31)16(25-22(32)17(24-14(3)4)6-8-19(28)29)7-9-20(30)35-11-10-26-15(5)23-12-18(26)27(33)34/h12-14,16-17,24H,6-11H2,1-5H3,(H,25,32)(H,28,29).
What are the key properties of 5-[[6-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid?
5-[[6-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid has a molecular weight of 497.55 g/mol, XLogP of 1.36, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 59903927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).