N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-5-(1H-imidazol-5-ylmethyl)-2-(2-methylpropyl)-4,7-dioxooctanamide

C21H34N4O4S — CID 58544852

IUPACN-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-5-(1H-imidazol-5-ylmethyl)-2-(2-methylpropyl)-4,7-dioxooctanamide
SMILESCSCCC(NC(=O)C(CC(=O)C(CC(C)=O)Cc1cnc[nH]1)CC(C)C)C(N)=O
InChIInChI=1S/C21H34N4O4S/c1-13(2)7-16(21(29)25-18(20(22)28)5-6-30-4)10-19(27)15(8-14(3)26)9-17-11-23-12-24-17/h11-13,15-16,18H,5-10H2,1-4H3,(H2,22,28)(H,23,24)(H,25,29)
InChIKeyMTECEPWCPHCNSY-UHFFFAOYSA-N
MW438.59 g/mol
LogP1.89
Rot. Bonds15

About N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-5-(1H-imidazol-5-ylmethyl)-2-(2-methylpropyl)-4,7-dioxooctanamide

N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-5-(1H-imidazol-5-ylmethyl)-2-(2-methylpropyl)-4,7-dioxooctanamide (PubChem CID 58544852) has the molecular formula C21H34N4O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-5-(1H-imidazol-5-ylmethyl)-2-(2-methylpropyl)-4,7-dioxooctanamide.

Molecular Properties

Compound NameN-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-5-(1H-imidazol-5-ylmethyl)-2-(2-methylpropyl)-4,7-dioxooctanamide
PubChem CID58544852
Molecular FormulaC21H34N4O4S
Molecular Weight438.59 g/mol
Exact Mass438.23
IUPAC NameN-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-5-(1H-imidazol-5-ylmethyl)-2-(2-methylpropyl)-4,7-dioxooctanamide
SMILESCSCCC(NC(=O)C(CC(=O)C(CC(C)=O)Cc1cnc[nH]1)CC(C)C)C(N)=O
InChIInChI=1S/C21H34N4O4S/c1-13(2)7-16(21(29)25-18(20(22)28)5-6-30-4)10-19(27)15(8-14(3)26)9-17-11-23-12-24-17/h11-13,15-16,18H,5-10H2,1-4H3,(H2,22,28)(H,23,24)(H,25,29)
InChIKeyMTECEPWCPHCNSY-UHFFFAOYSA-N
XLogP1.89
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-5-(1H-imidazol-5-ylmethyl)-2-(2-methylpropyl)-4,7-dioxooctanamide?
The IUPAC name of N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-5-(1H-imidazol-5-ylmethyl)-2-(2-methylpropyl)-4,7-dioxooctanamide (CID 58544852) is N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-5-(1H-imidazol-5-ylmethyl)-2-(2-methylpropyl)-4,7-dioxooctanamide.
What is the SMILES notation for N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-5-(1H-imidazol-5-ylmethyl)-2-(2-methylpropyl)-4,7-dioxooctanamide?
The canonical SMILES for N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-5-(1H-imidazol-5-ylmethyl)-2-(2-methylpropyl)-4,7-dioxooctanamide is CSCCC(NC(=O)C(CC(=O)C(CC(C)=O)Cc1cnc[nH]1)CC(C)C)C(N)=O.
What is the InChIKey of N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-5-(1H-imidazol-5-ylmethyl)-2-(2-methylpropyl)-4,7-dioxooctanamide?
The InChIKey is MTECEPWCPHCNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4S/c1-13(2)7-16(21(29)25-18(20(22)28)5-6-30-4)10-19(27)15(8-14(3)26)9-17-11-23-12-24-17/h11-13,15-16,18H,5-10H2,1-4H3,(H2,22,28)(H,23,24)(H,25,29).
What are the key properties of N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-5-(1H-imidazol-5-ylmethyl)-2-(2-methylpropyl)-4,7-dioxooctanamide?
N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-5-(1H-imidazol-5-ylmethyl)-2-(2-methylpropyl)-4,7-dioxooctanamide has a molecular weight of 438.59 g/mol, XLogP of 1.89, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-5-(1H-imidazol-5-ylmethyl)-2-(2-methylpropyl)-4,7-dioxooctanamide is sourced from PubChem (CID 58544852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).