N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide

C23H33N3O4 — CID 166621555

IUPACN-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@@H]2CC[C@H](CC(=O)N3CCOCC3)N2CC2CC2)cc1O
InChIInChI=1S/C23H33N3O4/c1-16-2-5-18(12-21(16)27)23(29)24-14-20-7-6-19(26(20)15-17-3-4-17)13-22(28)25-8-10-30-11-9-25/h2,5,12,17,19-20,27H,3-4,6-11,13-15H2,1H3,(H,24,29)/t19-,20+/m1/s1
InChIKeyPPKBKQVMWPFOCP-UXHICEINSA-N
MW415.53 g/mol
LogP1.92
Rot. Bonds7

About N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide

N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide (PubChem CID 166621555) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide
PubChem CID166621555
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC NameN-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@@H]2CC[C@H](CC(=O)N3CCOCC3)N2CC2CC2)cc1O
InChIInChI=1S/C23H33N3O4/c1-16-2-5-18(12-21(16)27)23(29)24-14-20-7-6-19(26(20)15-17-3-4-17)13-22(28)25-8-10-30-11-9-25/h2,5,12,17,19-20,27H,3-4,6-11,13-15H2,1H3,(H,24,29)/t19-,20+/m1/s1
InChIKeyPPKBKQVMWPFOCP-UXHICEINSA-N
XLogP1.92
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid
CID 171707902
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-hydroxy-2-methylbenzamide
CID 166612366
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 165422651
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-6-methylpyridine-3-carboxamide
CID 166624349
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-5-methylpyridine-3-carboxamide
CID 166612556
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-2-(4-hydroxyphenyl)acetamide
CID 166614078
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-6-methylpyridine-2-carboxamide
CID 165426973
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrazine-2-carboxamide
CID 165425887
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide
CID 166618901
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-6-oxo-1H-pyridine-2-carboxamide
CID 166617183
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 165424010
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide;formic acid
CID 171712819

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide?
The IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide (CID 166621555) is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide.
What is the SMILES notation for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide?
The canonical SMILES for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide is Cc1ccc(C(=O)NC[C@@H]2CC[C@H](CC(=O)N3CCOCC3)N2CC2CC2)cc1O.
What is the InChIKey of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide?
The InChIKey is PPKBKQVMWPFOCP-UXHICEINSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-16-2-5-18(12-21(16)27)23(29)24-14-20-7-6-19(26(20)15-17-3-4-17)13-22(28)25-8-10-30-11-9-25/h2,5,12,17,19-20,27H,3-4,6-11,13-15H2,1H3,(H,24,29)/t19-,20+/m1/s1.
What are the key properties of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide?
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide has a molecular weight of 415.53 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide is sourced from PubChem (CID 166621555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).