N-[(2R)-1-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide

C30H40N4O4 — CID 138403851

IUPACN-[(2R)-1-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide
SMILESCOc1ccc(C[C@@H](NC(=O)CCC2CNCN2)C(=O)N2CC(OCC3CC3)(c3ccccc3C)C2)cc1
InChIInChI=1S/C30H40N4O4/c1-21-5-3-4-6-26(21)30(38-17-23-7-8-23)18-34(19-30)29(36)27(15-22-9-12-25(37-2)13-10-22)33-28(35)14-11-24-16-31-20-32-24/h3-6,9-10,12-13,23-24,27,31-32H,7-8,11,14-20H2,1-2H3,(H,33,35)/t24?,27-/m1/s1
InChIKeyOCUIGKCUUQAKKU-LFHRXCRSSA-N
MW520.67 g/mol
LogP2.49
Rot. Bonds12

About N-[(2R)-1-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide

N-[(2R)-1-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide (PubChem CID 138403851) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is N-[(2R)-1-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide.

Molecular Properties

Compound NameN-[(2R)-1-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide
PubChem CID138403851
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC NameN-[(2R)-1-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide
SMILESCOc1ccc(C[C@@H](NC(=O)CCC2CNCN2)C(=O)N2CC(OCC3CC3)(c3ccccc3C)C2)cc1
InChIInChI=1S/C30H40N4O4/c1-21-5-3-4-6-26(21)30(38-17-23-7-8-23)18-34(19-30)29(36)27(15-22-9-12-25(37-2)13-10-22)33-28(35)14-11-24-16-31-20-32-24/h3-6,9-10,12-13,23-24,27,31-32H,7-8,11,14-20H2,1-2H3,(H,33,35)/t24?,27-/m1/s1
InChIKeyOCUIGKCUUQAKKU-LFHRXCRSSA-N
XLogP2.49
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?
The IUPAC name of N-[(2R)-1-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide (CID 138403851) is N-[(2R)-1-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide.
What is the SMILES notation for N-[(2R)-1-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?
The canonical SMILES for N-[(2R)-1-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide is COc1ccc(C[C@@H](NC(=O)CCC2CNCN2)C(=O)N2CC(OCC3CC3)(c3ccccc3C)C2)cc1.
What is the InChIKey of N-[(2R)-1-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?
The InChIKey is OCUIGKCUUQAKKU-LFHRXCRSSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-21-5-3-4-6-26(21)30(38-17-23-7-8-23)18-34(19-30)29(36)27(15-22-9-12-25(37-2)13-10-22)33-28(35)14-11-24-16-31-20-32-24/h3-6,9-10,12-13,23-24,27,31-32H,7-8,11,14-20H2,1-2H3,(H,33,35)/t24?,27-/m1/s1.
What are the key properties of N-[(2R)-1-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?
N-[(2R)-1-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide has a molecular weight of 520.67 g/mol, XLogP of 2.49, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide is sourced from PubChem (CID 138403851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).