methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(4-methylphenyl)imidazol-1-yl]propyl]carbamate

C25H35N5O4 — CID 118313141

IUPACmethyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(4-methylphenyl)imidazol-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)nc1-c1ccc(C)cc1
InChIInChI=1S/C25H35N5O4/c1-17-5-7-19(8-6-17)23-28-21(16-29(23)13-4-11-27-25(32)33-3)18(2)30(20-9-10-20)24(31)22-15-26-12-14-34-22/h5-8,16,18,20,22,26H,4,9-15H2,1-3H3,(H,27,32)/t18-,22-/m1/s1
InChIKeyDKQLQPBRODICTJ-XMSQKQJNSA-N
MW469.59 g/mol
LogP2.65
Rot. Bonds9

About methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(4-methylphenyl)imidazol-1-yl]propyl]carbamate

methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(4-methylphenyl)imidazol-1-yl]propyl]carbamate (PubChem CID 118313141) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(4-methylphenyl)imidazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(4-methylphenyl)imidazol-1-yl]propyl]carbamate
PubChem CID118313141
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Namemethyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(4-methylphenyl)imidazol-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)nc1-c1ccc(C)cc1
InChIInChI=1S/C25H35N5O4/c1-17-5-7-19(8-6-17)23-28-21(16-29(23)13-4-11-27-25(32)33-3)18(2)30(20-9-10-20)24(31)22-15-26-12-14-34-22/h5-8,16,18,20,22,26H,4,9-15H2,1-3H3,(H,27,32)/t18-,22-/m1/s1
InChIKeyDKQLQPBRODICTJ-XMSQKQJNSA-N
XLogP2.65
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(4-methylphenyl)imidazol-1-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(4-methylphenyl)imidazol-1-yl]propyl]carbamate (CID 118313141) is methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(4-methylphenyl)imidazol-1-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(4-methylphenyl)imidazol-1-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(4-methylphenyl)imidazol-1-yl]propyl]carbamate is COC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)nc1-c1ccc(C)cc1.
What is the InChIKey of methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(4-methylphenyl)imidazol-1-yl]propyl]carbamate?
The InChIKey is DKQLQPBRODICTJ-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-17-5-7-19(8-6-17)23-28-21(16-29(23)13-4-11-27-25(32)33-3)18(2)30(20-9-10-20)24(31)22-15-26-12-14-34-22/h5-8,16,18,20,22,26H,4,9-15H2,1-3H3,(H,27,32)/t18-,22-/m1/s1.
What are the key properties of methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(4-methylphenyl)imidazol-1-yl]propyl]carbamate?
methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(4-methylphenyl)imidazol-1-yl]propyl]carbamate has a molecular weight of 469.59 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(4-methylphenyl)imidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 118313141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).