(2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride

C21H27ClN4O3 — CID 120787279

IUPAC(2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1ccc(NC(=O)Nc2ccccc2)cc1.Cl
InChIInChI=1S/C21H26N4O3.ClH/c1-14(23-20(26)19-12-11-18(13-22)28-19)15-7-9-17(10-8-15)25-21(27)24-16-5-3-2-4-6-16;/h2-10,14,18-19H,11-13,22H2,1H3,(H,23,26)(H2,24,25,27);1H/t14?,18-,19+;/m1./s1
InChIKeyFUDMEVKMRFWQQB-PGCKDILASA-N
MW418.93 g/mol
LogP3.44
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120787279) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120787279
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1ccc(NC(=O)Nc2ccccc2)cc1.Cl
InChIInChI=1S/C21H26N4O3.ClH/c1-14(23-20(26)19-12-11-18(13-22)28-19)15-7-9-17(10-8-15)25-21(27)24-16-5-3-2-4-6-16;/h2-10,14,18-19H,11-13,22H2,1H3,(H,23,26)(H2,24,25,27);1H/t14?,18-,19+;/m1./s1
InChIKeyFUDMEVKMRFWQQB-PGCKDILASA-N
XLogP3.44
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[1-(4-phenoxyphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120791365
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785329
(2S,5R)-5-(aminomethyl)-N-(4-propan-2-ylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782887
5-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide
CID 81363772
5-(aminomethyl)-N-[(1S)-1-pyridin-4-ylethyl]oxolane-2-carboxamide
CID 81410076
(2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120793755
(2S,5R)-5-(aminomethyl)-N-[1-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120784065
(2S,5R)-5-(aminomethyl)-N-[1-(3,4-difluorophenyl)ethyl]oxolane-2-carboxamide
CID 120784096
(2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide
CID 120786152
(2S,5R)-5-(aminomethyl)-N-[(1S)-1-pyridin-3-ylethyl]oxolane-2-carboxamide
CID 120799038
(2S,5R)-5-(aminomethyl)-N-[1-[2-(methanesulfonamido)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120788249

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride (CID 120787279) is (2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride is CC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1ccc(NC(=O)Nc2ccccc2)cc1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is FUDMEVKMRFWQQB-PGCKDILASA-N. The full InChI is InChI=1S/C21H26N4O3.ClH/c1-14(23-20(26)19-12-11-18(13-22)28-19)15-7-9-17(10-8-15)25-21(27)24-16-5-3-2-4-6-16;/h2-10,14,18-19H,11-13,22H2,1H3,(H,23,26)(H2,24,25,27);1H/t14?,18-,19+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 418.93 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120787279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).