ethyl 5-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate

C29H33ClN4O5S — CID 69396190

About ethyl 5-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate

ethyl 5-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate (PubChem CID 69396190) has the molecular formula C29H33ClN4O5S and a molecular weight of 585.13 g/mol. Its IUPAC name is ethyl 5-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate
• PubChem CID: 69396190
• Molecular Formula: C29H33ClN4O5S
• Molecular Weight: 585.13 g/mol
• Exact Mass: 584.19
• IUPAC Name: ethyl 5-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate
• SMILES: CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCCN(Cc3cccc(Cl)c3)C2)s1
• InChI: InChI=1S/C29H33ClN4O5S/c1-2-39-28(37)25-12-13-26(40-25)33-29(38)32-24(16-19-8-10-23(35)11-9-19)27(36)31-22-7-4-14-34(18-22)17-20-5-3-6-21(30)15-20/h3,5-6,8-13,15,22,24,35H,2,4,7,14,16-18H2,1H3,(H,31,36)(H2,32,33,38)/t22-,24-/m0/s1
• InChIKey: YYAICAYNTSMKMM-UPVQGACJSA-N
• XLogP: 4.80
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.13
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate?

The IUPAC name of ethyl 5-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate (CID 69396190) is ethyl 5-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate.

What is the SMILES notation for ethyl 5-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate?

The canonical SMILES for ethyl 5-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate is CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCCN(Cc3cccc(Cl)c3)C2)s1.

What is the InChIKey of ethyl 5-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate?

The InChIKey is YYAICAYNTSMKMM-UPVQGACJSA-N. The full InChI is InChI=1S/C29H33ClN4O5S/c1-2-39-28(37)25-12-13-26(40-25)33-29(38)32-24(16-19-8-10-23(35)11-9-19)27(36)31-22-7-4-14-34(18-22)17-20-5-3-6-21(30)15-20/h3,5-6,8-13,15,22,24,35H,2,4,7,14,16-18H2,1H3,(H,31,36)(H2,32,33,38)/t22-,24-/m0/s1.

What are the key properties of ethyl 5-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate?

ethyl 5-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate has a molecular weight of 585.13 g/mol, XLogP of 4.80, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 69396190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).