N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide

C22H31N3O4 — CID 91339852

IUPACN-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)CC(NC(=O)c1ccc(N2CCCC2)cc1)C(=O)N[C@@H]1C(=O)CO[C@@H]1C
InChIInChI=1S/C22H31N3O4/c1-14(2)12-18(22(28)24-20-15(3)29-13-19(20)26)23-21(27)16-6-8-17(9-7-16)25-10-4-5-11-25/h6-9,14-15,18,20H,4-5,10-13H2,1-3H3,(H,23,27)(H,24,28)/t15-,18?,20+/m1/s1
InChIKeyONWNXKFGMSEPJV-BIYUGTDDSA-N
MW401.51 g/mol
LogP1.90
Rot. Bonds7

About N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide

N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 91339852) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide
PubChem CID91339852
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC NameN-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)CC(NC(=O)c1ccc(N2CCCC2)cc1)C(=O)N[C@@H]1C(=O)CO[C@@H]1C
InChIInChI=1S/C22H31N3O4/c1-14(2)12-18(22(28)24-20-15(3)29-13-19(20)26)23-21(27)16-6-8-17(9-7-16)25-10-4-5-11-25/h6-9,14-15,18,20H,4-5,10-13H2,1-3H3,(H,23,27)(H,24,28)/t15-,18?,20+/m1/s1
InChIKeyONWNXKFGMSEPJV-BIYUGTDDSA-N
XLogP1.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
CID 91442080
2-amino-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]benzamide
CID 90757931
4-tert-butyl-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]benzamide
CID 91112482
N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-5-propyloxan-4-yl]amino]pentan-2-yl]-3-piperidin-1-ylbenzamide
CID 90702063
N-[(2S)-1-[[(3R)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxohexan-2-yl]furan-3-carboxamide
CID 67075324
4-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]-1-N-phenylbenzene-1,4-dicarboxamide
CID 91489455
N-[4-methyl-1-[[(3S,4S)-3-methyl-5-oxooxan-4-yl]amino]-1-oxopentan-2-yl]-3-piperazin-1-ylbenzamide
CID 90867349
5-methoxy-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 90895144
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
CID 24759822
N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 68512385
(2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid
CID 119363797
ethyl 4-methyl-2-[[4-(4-oxopiperidin-1-yl)benzoyl]amino]pentanoate
CID 85189307

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide (CID 91339852) is N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide is CC(C)CC(NC(=O)c1ccc(N2CCCC2)cc1)C(=O)N[C@@H]1C(=O)CO[C@@H]1C.
What is the InChIKey of N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is ONWNXKFGMSEPJV-BIYUGTDDSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-14(2)12-18(22(28)24-20-15(3)29-13-19(20)26)23-21(27)16-6-8-17(9-7-16)25-10-4-5-11-25/h6-9,14-15,18,20H,4-5,10-13H2,1-3H3,(H,23,27)(H,24,28)/t15-,18?,20+/m1/s1.
What are the key properties of N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide?
N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 401.51 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 91339852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).