3-methylbutyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;3-methylbutyl (2R)-5-(7-methylthieno[3,2-b]pyridin-2-yl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride

C51H62ClN5O11S2 — CID 157235820

IUPAC3-methylbutyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;3-methylbutyl (2R)-5-(7-methylthieno[3,2-b]pyridin-2-yl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
SMILESCC(C)CCOC(=O)[C@@H](CN)NC(=O)OCc1ccccc1.Cc1ccnc2cc(C(=O)CC[C@@H](NC(=O)OCc3ccccc3)C(=O)OCCC(C)C)sc12.Cc1ccnc2cc(C(=O)O)sc12.Cl
InChIInChI=1S/C26H30N2O5S.C16H24N2O4.C9H7NO2S.ClH/c1-17(2)12-14-32-25(30)20(28-26(31)33-16-19-7-5-4-6-8-19)9-10-22(29)23-15-21-24(34-23)18(3)11-13-27-21;1-12(2)8-9-21-15(19)14(10-17)18-16(20)22-11-13-6-4-3-5-7-13;1-5-2-3-10-6-4-7(9(11)12)13-8(5)6;/h4-8,11,13,15,17,20H,9-10,12,14,16H2,1-3H3,(H,28,31);3-7,12,14H,8-11,17H2,1-2H3,(H,18,20);2-4H,1H3,(H,11,12);1H/t20-;14-;;/m11../s1
InChIKeyAJZSMMKOIGFXGH-XAYQPVIQSA-N
MW1020.67 g/mol
LogP10.01
Rot. Bonds20

About 3-methylbutyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;3-methylbutyl (2R)-5-(7-methylthieno[3,2-b]pyridin-2-yl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride

3-methylbutyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;3-methylbutyl (2R)-5-(7-methylthieno[3,2-b]pyridin-2-yl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride (PubChem CID 157235820) has the molecular formula C51H62ClN5O11S2 and a molecular weight of 1020.67 g/mol. Its IUPAC name is 3-methylbutyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;3-methylbutyl (2R)-5-(7-methylthieno[3,2-b]pyridin-2-yl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-methylbutyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;3-methylbutyl (2R)-5-(7-methylthieno[3,2-b]pyridin-2-yl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
PubChem CID157235820
Molecular FormulaC51H62ClN5O11S2
Molecular Weight1020.67 g/mol
Exact Mass1019.36
IUPAC Name3-methylbutyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;3-methylbutyl (2R)-5-(7-methylthieno[3,2-b]pyridin-2-yl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
SMILESCC(C)CCOC(=O)[C@@H](CN)NC(=O)OCc1ccccc1.Cc1ccnc2cc(C(=O)CC[C@@H](NC(=O)OCc3ccccc3)C(=O)OCCC(C)C)sc12.Cc1ccnc2cc(C(=O)O)sc12.Cl
InChIInChI=1S/C26H30N2O5S.C16H24N2O4.C9H7NO2S.ClH/c1-17(2)12-14-32-25(30)20(28-26(31)33-16-19-7-5-4-6-8-19)9-10-22(29)23-15-21-24(34-23)18(3)11-13-27-21;1-12(2)8-9-21-15(19)14(10-17)18-16(20)22-11-13-6-4-3-5-7-13;1-5-2-3-10-6-4-7(9(11)12)13-8(5)6;/h4-8,11,13,15,17,20H,9-10,12,14,16H2,1-3H3,(H,28,31);3-7,12,14H,8-11,17H2,1-2H3,(H,18,20);2-4H,1H3,(H,11,12);1H/t20-;14-;;/m11../s1
InChIKeyAJZSMMKOIGFXGH-XAYQPVIQSA-N
XLogP10.01
TPSA235.43 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.67
LogP ≤ 510.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-methylbutyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;3-methylbutyl (2R)-5-(7-methylthieno[3,2-b]pyridin-2-yl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

KDM5 inhibitor N71
CID 137321153
KDM5A covalent inhibitor N73
CID 137796285
2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
CID 134828063
2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
CID 134828064
2-[(R)-2-piperidin-1-ylethoxy-[3-(prop-2-enoylamino)phenyl]methyl]thieno[3,2-b]pyridine-7-carboxylic acid
CID 137349490
2-[(S)-[3-[4-(dimethylamino)butanoylamino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
CID 137349539
benzyl (2R)-3-[(6-fluoro-7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 155457951
Methyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 155570680
benzyl (2R)-2-(methylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
CID 155570683
Benzyl 3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 155570696
Benzyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 155570699
Benzyl 2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
CID 155570709

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;3-methylbutyl (2R)-5-(7-methylthieno[3,2-b]pyridin-2-yl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
The IUPAC name of 3-methylbutyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;3-methylbutyl (2R)-5-(7-methylthieno[3,2-b]pyridin-2-yl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride (CID 157235820) is 3-methylbutyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;3-methylbutyl (2R)-5-(7-methylthieno[3,2-b]pyridin-2-yl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-methylbutyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;3-methylbutyl (2R)-5-(7-methylthieno[3,2-b]pyridin-2-yl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 3-methylbutyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;3-methylbutyl (2R)-5-(7-methylthieno[3,2-b]pyridin-2-yl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride is CC(C)CCOC(=O)[C@@H](CN)NC(=O)OCc1ccccc1.Cc1ccnc2cc(C(=O)CC[C@@H](NC(=O)OCc3ccccc3)C(=O)OCCC(C)C)sc12.Cc1ccnc2cc(C(=O)O)sc12.Cl.
What is the InChIKey of 3-methylbutyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;3-methylbutyl (2R)-5-(7-methylthieno[3,2-b]pyridin-2-yl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
The InChIKey is AJZSMMKOIGFXGH-XAYQPVIQSA-N. The full InChI is InChI=1S/C26H30N2O5S.C16H24N2O4.C9H7NO2S.ClH/c1-17(2)12-14-32-25(30)20(28-26(31)33-16-19-7-5-4-6-8-19)9-10-22(29)23-15-21-24(34-23)18(3)11-13-27-21;1-12(2)8-9-21-15(19)14(10-17)18-16(20)22-11-13-6-4-3-5-7-13;1-5-2-3-10-6-4-7(9(11)12)13-8(5)6;/h4-8,11,13,15,17,20H,9-10,12,14,16H2,1-3H3,(H,28,31);3-7,12,14H,8-11,17H2,1-2H3,(H,18,20);2-4H,1H3,(H,11,12);1H/t20-;14-;;/m11../s1.
What are the key properties of 3-methylbutyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;3-methylbutyl (2R)-5-(7-methylthieno[3,2-b]pyridin-2-yl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
3-methylbutyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;3-methylbutyl (2R)-5-(7-methylthieno[3,2-b]pyridin-2-yl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride has a molecular weight of 1020.67 g/mol, XLogP of 10.01, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;3-methylbutyl (2R)-5-(7-methylthieno[3,2-b]pyridin-2-yl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 157235820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).