methyl (2S)-2-[[(4S)-4-(imidazole-1-carbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]octanoate

C22H36N4O6 — CID 167146979

IUPACmethyl (2S)-2-[[(4S)-4-(imidazole-1-carbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]octanoate
SMILESCCCCCC[C@H](NC(=O)CC[C@H](NC(=O)n1ccnc1)C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C22H36N4O6/c1-6-7-8-9-10-16(19(28)31-5)24-18(27)12-11-17(20(29)32-22(2,3)4)25-21(30)26-14-13-23-15-26/h13-17H,6-12H2,1-5H3,(H,24,27)(H,25,30)/t16-,17-/m0/s1
InChIKeyOVESFUKXFHRSJW-IRXDYDNUSA-N
MW452.55 g/mol
LogP2.56
Rot. Bonds12

About methyl (2S)-2-[[(4S)-4-(imidazole-1-carbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]octanoate

methyl (2S)-2-[[(4S)-4-(imidazole-1-carbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]octanoate (PubChem CID 167146979) has the molecular formula C22H36N4O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is methyl (2S)-2-[[(4S)-4-(imidazole-1-carbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]octanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(4S)-4-(imidazole-1-carbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]octanoate
PubChem CID167146979
Molecular FormulaC22H36N4O6
Molecular Weight452.55 g/mol
Exact Mass452.26
IUPAC Namemethyl (2S)-2-[[(4S)-4-(imidazole-1-carbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]octanoate
SMILESCCCCCC[C@H](NC(=O)CC[C@H](NC(=O)n1ccnc1)C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C22H36N4O6/c1-6-7-8-9-10-16(19(28)31-5)24-18(27)12-11-17(20(29)32-22(2,3)4)25-21(30)26-14-13-23-15-26/h13-17H,6-12H2,1-5H3,(H,24,27)(H,25,30)/t16-,17-/m0/s1
InChIKeyOVESFUKXFHRSJW-IRXDYDNUSA-N
XLogP2.56
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(4S)-4-(imidazole-1-carbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]octanoate?
The IUPAC name of methyl (2S)-2-[[(4S)-4-(imidazole-1-carbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]octanoate (CID 167146979) is methyl (2S)-2-[[(4S)-4-(imidazole-1-carbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]octanoate.
What is the SMILES notation for methyl (2S)-2-[[(4S)-4-(imidazole-1-carbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]octanoate?
The canonical SMILES for methyl (2S)-2-[[(4S)-4-(imidazole-1-carbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]octanoate is CCCCCC[C@H](NC(=O)CC[C@H](NC(=O)n1ccnc1)C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(4S)-4-(imidazole-1-carbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]octanoate?
The InChIKey is OVESFUKXFHRSJW-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H36N4O6/c1-6-7-8-9-10-16(19(28)31-5)24-18(27)12-11-17(20(29)32-22(2,3)4)25-21(30)26-14-13-23-15-26/h13-17H,6-12H2,1-5H3,(H,24,27)(H,25,30)/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(4S)-4-(imidazole-1-carbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]octanoate?
methyl (2S)-2-[[(4S)-4-(imidazole-1-carbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]octanoate has a molecular weight of 452.55 g/mol, XLogP of 2.56, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(4S)-4-(imidazole-1-carbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]octanoate is sourced from PubChem (CID 167146979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).