benzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride

C34H46ClN3O4S — CID 70261978

IUPACbenzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride
SMILESCCN[C@H]1CC(C(=O)OCc2ccccc2)CCN1CC[C@](CC)(CN(C)S(=O)(=O)c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C34H45N3O4S.ClH/c1-4-34(30-17-11-7-12-18-30,27-36(3)42(39,40)31-19-13-8-14-20-31)22-24-37-23-21-29(25-32(37)35-5-2)33(38)41-26-28-15-9-6-10-16-28;/h6-20,29,32,35H,4-5,21-27H2,1-3H3;1H/t29?,32-,34-;/m1./s1
InChIKeyRIGDIVKRRFSQQU-BUQXNQALSA-N
MW628.28 g/mol
LogP5.86
Rot. Bonds14

About benzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride

benzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride (PubChem CID 70261978) has the molecular formula C34H46ClN3O4S and a molecular weight of 628.28 g/mol. Its IUPAC name is benzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride
PubChem CID70261978
Molecular FormulaC34H46ClN3O4S
Molecular Weight628.28 g/mol
Exact Mass627.29
IUPAC Namebenzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride
SMILESCCN[C@H]1CC(C(=O)OCc2ccccc2)CCN1CC[C@](CC)(CN(C)S(=O)(=O)c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C34H45N3O4S.ClH/c1-4-34(30-17-11-7-12-18-30,27-36(3)42(39,40)31-19-13-8-14-20-31)22-24-37-23-21-29(25-32(37)35-5-2)33(38)41-26-28-15-9-6-10-16-28;/h6-20,29,32,35H,4-5,21-27H2,1-3H3;1H/t29?,32-,34-;/m1./s1
InChIKeyRIGDIVKRRFSQQU-BUQXNQALSA-N
XLogP5.86
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.28
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride
CID 70259501
N-[(2R)-4-[(2S)-2-(ethylamino)-4-(2-methylpropanoyl)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide;hydrochloride
CID 70264039
methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(butylamino)piperidine-4-carboxylate
CID 23285282
methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate
CID 23285266
benzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate
CID 70153397
methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate
CID 70262612
benzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate
CID 174994192
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 22894066
benzyl 1-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 166903939
benzyl 1-cyanopiperidine-4-carboxylate
CID 156541326

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride?
The IUPAC name of benzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride (CID 70261978) is benzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for benzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for benzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride is CCN[C@H]1CC(C(=O)OCc2ccccc2)CCN1CC[C@](CC)(CN(C)S(=O)(=O)c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of benzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride?
The InChIKey is RIGDIVKRRFSQQU-BUQXNQALSA-N. The full InChI is InChI=1S/C34H45N3O4S.ClH/c1-4-34(30-17-11-7-12-18-30,27-36(3)42(39,40)31-19-13-8-14-20-31)22-24-37-23-21-29(25-32(37)35-5-2)33(38)41-26-28-15-9-6-10-16-28;/h6-20,29,32,35H,4-5,21-27H2,1-3H3;1H/t29?,32-,34-;/m1./s1.
What are the key properties of benzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride?
benzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride has a molecular weight of 628.28 g/mol, XLogP of 5.86, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 70261978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).