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

C29H42ClN5O4S — CID 59458160

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

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

ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate (PubChem CID 59458160) has the molecular formula C29H42ClN5O4S and a molecular weight of 592.21 g/mol. Its IUPAC name is ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate
PubChem CID59458160
Molecular FormulaC29H42ClN5O4S
Molecular Weight592.21 g/mol
Exact Mass591.26
IUPAC Nameethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C29H42ClN5O4S/c1-5-39-26(36)7-6-12-32-29(38)35(18-23-11-16-40-19-23)24-9-14-34(15-10-24)21(3)8-13-31-28(37)27-20(2)17-25(30)33-22(27)4/h11,16-17,19,21,24H,5-10,12-15,18H2,1-4H3,(H,31,37)(H,32,38)/t21-/m1/s1
InChIKeyUODNLNCEQPOBOP-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 ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate (CID 59458160) is ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate is CCOC(=O)CCCNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.
What is the InChIKey of ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate?
The InChIKey is UODNLNCEQPOBOP-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H42ClN5O4S/c1-5-39-26(36)7-6-12-32-29(38)35(18-23-11-16-40-19-23)24-9-14-34(15-10-24)21(3)8-13-31-28(37)27-20(2)17-25(30)33-22(27)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 ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate?
ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate 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 ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate is sourced from PubChem (CID 59458160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).