5-(aminomethyl)-6-methylpyridin-2-amine;(2R,4S)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide;(2S)-2-[[(2R,4S)-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carbonyl]amino]propanoic acid

C51H75N11O9S2 — CID 158337133

IUPAC5-(aminomethyl)-6-methylpyridin-2-amine;(2R,4S)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide;(2S)-2-[[(2R,4S)-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1CCNS(C)(=O)=O)C(=O)O.Cc1nc(N)ccc1CCC(=O)[C@H](C)NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1CCNS(C)(=O)=O.Cc1nc(N)ccc1CN
InChIInChI=1S/C26H37N5O4S.C18H27N3O5S.C7H11N3/c1-18-20(10-12-25(27)29-18)9-11-24(32)19(2)30-26(33)23-17-22(21-7-5-4-6-8-21)13-15-31(23)16-14-28-36(3,34)35;1-13(18(23)24)20-17(22)16-12-15(14-6-4-3-5-7-14)8-10-21(16)11-9-19-27(2,25)26;1-5-6(4-8)2-3-7(9)10-5/h4-8,10,12,19,22-23,28H,9,11,13-17H2,1-3H3,(H2,27,29)(H,30,33);3-7,13,15-16,19H,8-12H2,1-2H3,(H,20,22)(H,23,24);2-3H,4,8H2,1H3,(H2,9,10)/t19-,22-,23+;13-,15-,16+;/m00./s1
InChIKeyGQSIYRUESSMYCJ-OJKUVGEPSA-N
MW1050.36 g/mol
LogP2.58
Rot. Bonds20

About 5-(aminomethyl)-6-methylpyridin-2-amine;(2R,4S)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide;(2S)-2-[[(2R,4S)-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carbonyl]amino]propanoic acid

5-(aminomethyl)-6-methylpyridin-2-amine;(2R,4S)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide;(2S)-2-[[(2R,4S)-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carbonyl]amino]propanoic acid (PubChem CID 158337133) has the molecular formula C51H75N11O9S2 and a molecular weight of 1050.36 g/mol. Its IUPAC name is 5-(aminomethyl)-6-methylpyridin-2-amine;(2R,4S)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide;(2S)-2-[[(2R,4S)-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name5-(aminomethyl)-6-methylpyridin-2-amine;(2R,4S)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide;(2S)-2-[[(2R,4S)-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carbonyl]amino]propanoic acid
PubChem CID158337133
Molecular FormulaC51H75N11O9S2
Molecular Weight1050.36 g/mol
Exact Mass1049.52
IUPAC Name5-(aminomethyl)-6-methylpyridin-2-amine;(2R,4S)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide;(2S)-2-[[(2R,4S)-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1CCNS(C)(=O)=O)C(=O)O.Cc1nc(N)ccc1CCC(=O)[C@H](C)NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1CCNS(C)(=O)=O.Cc1nc(N)ccc1CN
InChIInChI=1S/C26H37N5O4S.C18H27N3O5S.C7H11N3/c1-18-20(10-12-25(27)29-18)9-11-24(32)19(2)30-26(33)23-17-22(21-7-5-4-6-8-21)13-15-31(23)16-14-28-36(3,34)35;1-13(18(23)24)20-17(22)16-12-15(14-6-4-3-5-7-14)8-10-21(16)11-9-19-27(2,25)26;1-5-6(4-8)2-3-7(9)10-5/h4-8,10,12,19,22-23,28H,9,11,13-17H2,1-3H3,(H2,27,29)(H,30,33);3-7,13,15-16,19H,8-12H2,1-2H3,(H,20,22)(H,23,24);2-3H,4,8H2,1H3,(H2,9,10)/t19-,22-,23+;13-,15-,16+;/m00./s1
InChIKeyGQSIYRUESSMYCJ-OJKUVGEPSA-N
XLogP2.58
TPSA315.23 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.36
LogP ≤ 52.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 5-(aminomethyl)-6-methylpyridin-2-amine;(2R,4S)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide;(2S)-2-[[(2R,4S)-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-6-methylpyridin-2-amine;(2R,4S)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide;(2S)-2-[[(2R,4S)-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 5-(aminomethyl)-6-methylpyridin-2-amine;(2R,4S)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide;(2S)-2-[[(2R,4S)-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carbonyl]amino]propanoic acid (CID 158337133) is 5-(aminomethyl)-6-methylpyridin-2-amine;(2R,4S)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide;(2S)-2-[[(2R,4S)-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 5-(aminomethyl)-6-methylpyridin-2-amine;(2R,4S)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide;(2S)-2-[[(2R,4S)-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 5-(aminomethyl)-6-methylpyridin-2-amine;(2R,4S)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide;(2S)-2-[[(2R,4S)-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carbonyl]amino]propanoic acid is C[C@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1CCNS(C)(=O)=O)C(=O)O.Cc1nc(N)ccc1CCC(=O)[C@H](C)NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1CCNS(C)(=O)=O.Cc1nc(N)ccc1CN.
What is the InChIKey of 5-(aminomethyl)-6-methylpyridin-2-amine;(2R,4S)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide;(2S)-2-[[(2R,4S)-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carbonyl]amino]propanoic acid?
The InChIKey is GQSIYRUESSMYCJ-OJKUVGEPSA-N. The full InChI is InChI=1S/C26H37N5O4S.C18H27N3O5S.C7H11N3/c1-18-20(10-12-25(27)29-18)9-11-24(32)19(2)30-26(33)23-17-22(21-7-5-4-6-8-21)13-15-31(23)16-14-28-36(3,34)35;1-13(18(23)24)20-17(22)16-12-15(14-6-4-3-5-7-14)8-10-21(16)11-9-19-27(2,25)26;1-5-6(4-8)2-3-7(9)10-5/h4-8,10,12,19,22-23,28H,9,11,13-17H2,1-3H3,(H2,27,29)(H,30,33);3-7,13,15-16,19H,8-12H2,1-2H3,(H,20,22)(H,23,24);2-3H,4,8H2,1H3,(H2,9,10)/t19-,22-,23+;13-,15-,16+;/m00./s1.
What are the key properties of 5-(aminomethyl)-6-methylpyridin-2-amine;(2R,4S)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide;(2S)-2-[[(2R,4S)-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carbonyl]amino]propanoic acid?
5-(aminomethyl)-6-methylpyridin-2-amine;(2R,4S)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide;(2S)-2-[[(2R,4S)-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carbonyl]amino]propanoic acid has a molecular weight of 1050.36 g/mol, XLogP of 2.58, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-6-methylpyridin-2-amine;(2R,4S)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide;(2S)-2-[[(2R,4S)-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 158337133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).