N-[[(2S,5R)-5-[2-(benzylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide

C22H28N4O3 — CID 171913952

IUPACN-[[(2S,5R)-5-[2-(benzylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(C[C@H]1CC[C@@H](CNC(=O)c2cocn2)N1CC1CC1)NCc1ccccc1
InChIInChI=1S/C22H28N4O3/c27-21(23-11-16-4-2-1-3-5-16)10-18-8-9-19(26(18)13-17-6-7-17)12-24-22(28)20-14-29-15-25-20/h1-5,14-15,17-19H,6-13H2,(H,23,27)(H,24,28)/t18-,19+/m1/s1
InChIKeyDCQCUOFEPVCFEK-MOPGFXCFSA-N
MW396.49 g/mol
LogP2.35
Rot. Bonds9

About N-[[(2S,5R)-5-[2-(benzylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide

N-[[(2S,5R)-5-[2-(benzylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 171913952) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[[(2S,5R)-5-[2-(benzylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S,5R)-5-[2-(benzylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID171913952
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[[(2S,5R)-5-[2-(benzylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(C[C@H]1CC[C@@H](CNC(=O)c2cocn2)N1CC1CC1)NCc1ccccc1
InChIInChI=1S/C22H28N4O3/c27-21(23-11-16-4-2-1-3-5-16)10-18-8-9-19(26(18)13-17-6-7-17)12-24-22(28)20-14-29-15-25-20/h1-5,14-15,17-19H,6-13H2,(H,23,27)(H,24,28)/t18-,19+/m1/s1
InChIKeyDCQCUOFEPVCFEK-MOPGFXCFSA-N
XLogP2.35
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(4-methyl-2-pyridinyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 171386741
2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 170508420
N-[[(2S,5R)-5-[2-(cyclobutylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide
CID 171386076
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide
CID 171909572
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 171913339
2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide
CID 166618468
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-[2-(1H-pyrazol-4-yl)ethylamino]ethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide
CID 171911339
2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)acetamide
CID 171388793
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrazine-2-carboxamide
CID 165425887
methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[(1,3-thiazole-4-carbonylamino)methyl]pyrrolidin-2-yl]acetate
CID 165420303
2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid
CID 166614945
2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
CID 171388558

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-5-[2-(benzylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[[(2S,5R)-5-[2-(benzylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide (CID 171913952) is N-[[(2S,5R)-5-[2-(benzylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[[(2S,5R)-5-[2-(benzylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[[(2S,5R)-5-[2-(benzylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide is O=C(C[C@H]1CC[C@@H](CNC(=O)c2cocn2)N1CC1CC1)NCc1ccccc1.
What is the InChIKey of N-[[(2S,5R)-5-[2-(benzylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is DCQCUOFEPVCFEK-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-21(23-11-16-4-2-1-3-5-16)10-18-8-9-19(26(18)13-17-6-7-17)12-24-22(28)20-14-29-15-25-20/h1-5,14-15,17-19H,6-13H2,(H,23,27)(H,24,28)/t18-,19+/m1/s1.
What are the key properties of N-[[(2S,5R)-5-[2-(benzylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide?
N-[[(2S,5R)-5-[2-(benzylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R)-5-[2-(benzylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 171913952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).