methyl 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate

C29H42ClN5O4S — CID 56647020

IUPACmethyl 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C29H42ClN5O4S/c1-20-17-25(30)33-22(3)27(20)28(37)31-13-8-21(2)34-14-9-24(10-15-34)35(18-23-11-16-40-19-23)29(38)32-12-6-5-7-26(36)39-4/h11,16-17,19,21,24H,5-10,12-15,18H2,1-4H3,(H,31,37)(H,32,38)/t21-/m1/s1
InChIKeyIWLVTZKLSYIXCL-OAQYLSRUSA-N
MW592.21 g/mol
LogP4.94
Rot. Bonds13

About methyl 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate

methyl 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate (PubChem CID 56647020) has the molecular formula C29H42ClN5O4S and a molecular weight of 592.21 g/mol. Its IUPAC name is methyl 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate
PubChem CID56647020
Molecular FormulaC29H42ClN5O4S
Molecular Weight592.21 g/mol
Exact Mass591.26
IUPAC Namemethyl 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C29H42ClN5O4S/c1-20-17-25(30)33-22(3)27(20)28(37)31-13-8-21(2)34-14-9-24(10-15-34)35(18-23-11-16-40-19-23)29(38)32-12-6-5-7-26(36)39-4/h11,16-17,19,21,24H,5-10,12-15,18H2,1-4H3,(H,31,37)(H,32,38)/t21-/m1/s1
InChIKeyIWLVTZKLSYIXCL-OAQYLSRUSA-N
XLogP4.94
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.21
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate with MolForge

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Related Compounds

4-[[[[1-[(1R)-3-[(6-chloro-2,4-dimethyl-pyridine-3-carbonyl)amino]-1-methyl-propyl]-4-piperidyl]-(3-thienylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 15940498
6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-2,4-dimethyl-pyridine-3-carboxamide
CID 15940799
6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(2-oxooxazolidin-3-yl)acetyl]-(3-thienylmethyl)amino]-1-piperidyl]butyl]pyridine-3-carboxamide
CID 15940800
6-chloro-N-[(3R)-3-[4-[(2-cyanoacetyl)-(3-thienylmethyl)amino]-1-piperidyl]butyl]-2,4-dimethyl-pyridine-3-carboxamide
CID 15940801
6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(3-thienylmethyl)amino]-1-piperidyl]butyl]-2,4-dimethyl-pyridine-3-carboxamide
CID 15941083
2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-4-methyl-pyridine-3-carboxamide
CID 15941086
2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-4-methyl-pyridine-3-carboxamide
CID 15941255
6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-2,4-dimethyl-pyridine-3-carboxamide
CID 57384005
6-chloro-N-[(3R)-3-[4-[2-methoxyethoxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-2,4-dimethyl-pyridine-3-carboxamide
CID 57384006
2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-4-methyl-1-oxido-pyridin-1-ium-3-carboxamide
CID 59458061
6-chloro-N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 59458247
6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 62706106

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate (CID 56647020) is methyl 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate is COC(=O)CCCCNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.
What is the InChIKey of methyl 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate?
The InChIKey is IWLVTZKLSYIXCL-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H42ClN5O4S/c1-20-17-25(30)33-22(3)27(20)28(37)31-13-8-21(2)34-14-9-24(10-15-34)35(18-23-11-16-40-19-23)29(38)32-12-6-5-7-26(36)39-4/h11,16-17,19,21,24H,5-10,12-15,18H2,1-4H3,(H,31,37)(H,32,38)/t21-/m1/s1.
What are the key properties of methyl 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate?
methyl 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate has a molecular weight of 592.21 g/mol, XLogP of 4.94, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]pentanoate is sourced from PubChem (CID 56647020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).