benzyl (2S)-2-amino-3-methylbutanoate;benzyl (2S)-2-[[2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-methylbutanoate;2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;molecular hydrogen

C62H78Cl2N8O9 — CID 158502376

IUPACbenzyl (2S)-2-amino-3-methylbutanoate;benzyl (2S)-2-[[2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-methylbutanoate;2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;molecular hydrogen
SMILESCC(C)[C@H](N)C(=O)OCc1ccccc1.CCCCN(C(=O)c1cccc(Cl)c1)c1nc2n(c1C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)CCCC2.CCCCN(C(=O)c1cccc(Cl)c1)c1nc2n(c1C(=O)O)CCCC2.[H][H]
InChIInChI=1S/C31H37ClN4O4.C19H22ClN3O3.C12H17NO2.H2/c1-4-5-17-36(30(38)23-14-11-15-24(32)19-23)28-27(35-18-10-9-16-25(35)33-28)29(37)34-26(21(2)3)31(39)40-20-22-12-7-6-8-13-22;1-2-3-10-23(18(24)13-7-6-8-14(20)12-13)17-16(19(25)26)22-11-5-4-9-15(22)21-17;1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;/h6-8,11-15,19,21,26H,4-5,9-10,16-18,20H2,1-3H3,(H,34,37);6-8,12H,2-5,9-11H2,1H3,(H,25,26);3-7,9,11H,8,13H2,1-2H3;1H/t26-;;11-;/m0.0./s1
InChIKeyHKAXCAKWBNIJCK-DQALOFEPSA-N
MW1150.26 g/mol
LogP11.79
Rot. Bonds21

About benzyl (2S)-2-amino-3-methylbutanoate;benzyl (2S)-2-[[2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-methylbutanoate;2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;molecular hydrogen

benzyl (2S)-2-amino-3-methylbutanoate;benzyl (2S)-2-[[2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-methylbutanoate;2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;molecular hydrogen (PubChem CID 158502376) has the molecular formula C62H78Cl2N8O9 and a molecular weight of 1150.26 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-methylbutanoate;benzyl (2S)-2-[[2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-methylbutanoate;2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;molecular hydrogen.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-methylbutanoate;benzyl (2S)-2-[[2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-methylbutanoate;2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;molecular hydrogen
PubChem CID158502376
Molecular FormulaC62H78Cl2N8O9
Molecular Weight1150.26 g/mol
Exact Mass1148.53
IUPAC Namebenzyl (2S)-2-amino-3-methylbutanoate;benzyl (2S)-2-[[2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-methylbutanoate;2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;molecular hydrogen
SMILESCC(C)[C@H](N)C(=O)OCc1ccccc1.CCCCN(C(=O)c1cccc(Cl)c1)c1nc2n(c1C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)CCCC2.CCCCN(C(=O)c1cccc(Cl)c1)c1nc2n(c1C(=O)O)CCCC2.[H][H]
InChIInChI=1S/C31H37ClN4O4.C19H22ClN3O3.C12H17NO2.H2/c1-4-5-17-36(30(38)23-14-11-15-24(32)19-23)28-27(35-18-10-9-16-25(35)33-28)29(37)34-26(21(2)3)31(39)40-20-22-12-7-6-8-13-22;1-2-3-10-23(18(24)13-7-6-8-14(20)12-13)17-16(19(25)26)22-11-5-4-9-15(22)21-17;1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;/h6-8,11-15,19,21,26H,4-5,9-10,16-18,20H2,1-3H3,(H,34,37);6-8,12H,2-5,9-11H2,1H3,(H,25,26);3-7,9,11H,8,13H2,1-2H3;1H/t26-;;11-;/m0.0./s1
InChIKeyHKAXCAKWBNIJCK-DQALOFEPSA-N
XLogP11.79
TPSA221.28 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.26
LogP ≤ 511.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze benzyl (2S)-2-amino-3-methylbutanoate;benzyl (2S)-2-[[2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-methylbutanoate;2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;molecular hydrogen with MolForge

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Related Compounds

2-[butyl-(3-chlorobenzoyl)amino]-N-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 68766886
2-[butyl-(3-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 140532381
N-butyl-3-chloro-N-[3-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide
CID 11956787
N-butyl-3-chloro-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide
CID 11956515
N-[3-[4-(1-amino-3-methyl-1-oxobutan-2-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]-N-butyl-3,4-difluorobenzamide
CID 68769441
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate
CID 139613611
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-chlorobenzamide
CID 4791007
2-[benzoyl(methyl)amino]-N-benzyl-N-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 68770071
(3-chlorophenyl)methyl 2-amino-3-hydroxybutanoate
CID 65127127
benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-methylbutanoate;benzyl (2S)-2-[[2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-methylbutanoate;2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;molecular hydrogen?
The IUPAC name of benzyl (2S)-2-amino-3-methylbutanoate;benzyl (2S)-2-[[2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-methylbutanoate;2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;molecular hydrogen (CID 158502376) is benzyl (2S)-2-amino-3-methylbutanoate;benzyl (2S)-2-[[2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-methylbutanoate;2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;molecular hydrogen.
What is the SMILES notation for benzyl (2S)-2-amino-3-methylbutanoate;benzyl (2S)-2-[[2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-methylbutanoate;2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;molecular hydrogen?
The canonical SMILES for benzyl (2S)-2-amino-3-methylbutanoate;benzyl (2S)-2-[[2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-methylbutanoate;2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;molecular hydrogen is CC(C)[C@H](N)C(=O)OCc1ccccc1.CCCCN(C(=O)c1cccc(Cl)c1)c1nc2n(c1C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)CCCC2.CCCCN(C(=O)c1cccc(Cl)c1)c1nc2n(c1C(=O)O)CCCC2.[H][H].
What is the InChIKey of benzyl (2S)-2-amino-3-methylbutanoate;benzyl (2S)-2-[[2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-methylbutanoate;2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;molecular hydrogen?
The InChIKey is HKAXCAKWBNIJCK-DQALOFEPSA-N. The full InChI is InChI=1S/C31H37ClN4O4.C19H22ClN3O3.C12H17NO2.H2/c1-4-5-17-36(30(38)23-14-11-15-24(32)19-23)28-27(35-18-10-9-16-25(35)33-28)29(37)34-26(21(2)3)31(39)40-20-22-12-7-6-8-13-22;1-2-3-10-23(18(24)13-7-6-8-14(20)12-13)17-16(19(25)26)22-11-5-4-9-15(22)21-17;1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;/h6-8,11-15,19,21,26H,4-5,9-10,16-18,20H2,1-3H3,(H,34,37);6-8,12H,2-5,9-11H2,1H3,(H,25,26);3-7,9,11H,8,13H2,1-2H3;1H/t26-;;11-;/m0.0./s1.
What are the key properties of benzyl (2S)-2-amino-3-methylbutanoate;benzyl (2S)-2-[[2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-methylbutanoate;2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;molecular hydrogen?
benzyl (2S)-2-amino-3-methylbutanoate;benzyl (2S)-2-[[2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-methylbutanoate;2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;molecular hydrogen has a molecular weight of 1150.26 g/mol, XLogP of 11.79, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-3-methylbutanoate;benzyl (2S)-2-[[2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-methylbutanoate;2-[butyl-(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;molecular hydrogen is sourced from PubChem (CID 158502376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).