(2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide

C20H30N4O3 — CID 120799612

IUPAC(2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide
SMILESCC(CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C20H30N4O3/c1-14(22-20(26)18-8-7-17(13-21)27-18)11-19(25)23-15-5-4-6-16(12-15)24-9-2-3-10-24/h4-6,12,14,17-18H,2-3,7-11,13,21H2,1H3,(H,22,26)(H,23,25)/t14?,17-,18+/m1/s1
InChIKeyJSFPIFDIHHLFKP-QIWLAUOQSA-N
MW374.49 g/mol
LogP1.63
Rot. Bonds7

About (2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide (PubChem CID 120799612) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide
PubChem CID120799612
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide
SMILESCC(CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C20H30N4O3/c1-14(22-20(26)18-8-7-17(13-21)27-18)11-19(25)23-15-5-4-6-16(12-15)24-9-2-3-10-24/h4-6,12,14,17-18H,2-3,7-11,13,21H2,1H3,(H,22,26)(H,23,25)/t14?,17-,18+/m1/s1
InChIKeyJSFPIFDIHHLFKP-QIWLAUOQSA-N
XLogP1.63
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120800987
3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride
CID 119872888
1-amino-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119872902
5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride
CID 120645944
3-[(2-methylphenyl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 119107329
(2S,5R)-5-(aminomethyl)-N-[3-(2-oxoimidazolidin-1-yl)phenyl]oxolane-2-carboxamide
CID 120787794
2-amino-N-[3-(azepan-1-yl)phenyl]acetamide
CID 119892163
3-[(5-methylthiophen-2-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 119107315
(2S,5R)-5-(aminomethyl)-N-[3-(2-oxoimidazolidin-1-yl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120787793
(2S,5R)-5-(aminomethyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120784633
(2S,5R)-5-(aminomethyl)-N-(1-piperidin-1-ylpropan-2-yl)oxolane-2-carboxamide
CID 120798240
3-(pyridin-4-ylmethylamino)-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 119107312

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide (CID 120799612) is (2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide is CC(CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)[C@@H]1CC[C@H](CN)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide?
The InChIKey is JSFPIFDIHHLFKP-QIWLAUOQSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-14(22-20(26)18-8-7-17(13-21)27-18)11-19(25)23-15-5-4-6-16(12-15)24-9-2-3-10-24/h4-6,12,14,17-18H,2-3,7-11,13,21H2,1H3,(H,22,26)(H,23,25)/t14?,17-,18+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide is sourced from PubChem (CID 120799612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).