ethyl (2S)-2-[[[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazol-3-yl]-hydroxymethyl]amino]-3-phenylpropanoate

C34H46ClN5O6 — CID 143010452

About ethyl (2S)-2-[[[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazol-3-yl]-hydroxymethyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazol-3-yl]-hydroxymethyl]amino]-3-phenylpropanoate (PubChem CID 143010452) has the molecular formula C34H46ClN5O6 and a molecular weight of 656.22 g/mol. Its IUPAC name is ethyl (2S)-2-[[[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazol-3-yl]-hydroxymethyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazol-3-yl]-hydroxymethyl]amino]-3-phenylpropanoate
• PubChem CID: 143010452
• Molecular Formula: C34H46ClN5O6
• Molecular Weight: 656.22 g/mol
• Exact Mass: 655.31
• IUPAC Name: ethyl (2S)-2-[[[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazol-3-yl]-hydroxymethyl]amino]-3-phenylpropanoate
• SMILES: CCOC(=O)[C@H](Cc1ccccc1)NC(O)c1nn(COC)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1Cc1ccccc1Cl
• InChI: InChI=1S/C34H46ClN5O6/c1-6-45-32(42)28(19-23-13-8-7-9-14-23)37-30(41)29-26(20-24-15-10-11-17-27(24)35)31(40(38-29)22-44-5)39-18-12-16-25(21-39)36-33(43)46-34(2,3)4/h7-11,13-15,17,25,28,30,37,41H,6,12,16,18-22H2,1-5H3,(H,36,43)/t25-,28+,30?/m1/s1
• InChIKey: AKTOZVTVIZBYCK-GPBXIPCMSA-N
• XLogP: 4.98
• TPSA: 127.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.22
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazol-3-yl]-hydroxymethyl]amino]-3-phenylpropanoate?

The IUPAC name of ethyl (2S)-2-[[[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazol-3-yl]-hydroxymethyl]amino]-3-phenylpropanoate (CID 143010452) is ethyl (2S)-2-[[[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazol-3-yl]-hydroxymethyl]amino]-3-phenylpropanoate.

What is the SMILES notation for ethyl (2S)-2-[[[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazol-3-yl]-hydroxymethyl]amino]-3-phenylpropanoate?

The canonical SMILES for ethyl (2S)-2-[[[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazol-3-yl]-hydroxymethyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(O)c1nn(COC)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1Cc1ccccc1Cl.

What is the InChIKey of ethyl (2S)-2-[[[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazol-3-yl]-hydroxymethyl]amino]-3-phenylpropanoate?

The InChIKey is AKTOZVTVIZBYCK-GPBXIPCMSA-N. The full InChI is InChI=1S/C34H46ClN5O6/c1-6-45-32(42)28(19-23-13-8-7-9-14-23)37-30(41)29-26(20-24-15-10-11-17-27(24)35)31(40(38-29)22-44-5)39-18-12-16-25(21-39)36-33(43)46-34(2,3)4/h7-11,13-15,17,25,28,30,37,41H,6,12,16,18-22H2,1-5H3,(H,36,43)/t25-,28+,30?/m1/s1.

What are the key properties of ethyl (2S)-2-[[[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazol-3-yl]-hydroxymethyl]amino]-3-phenylpropanoate?

ethyl (2S)-2-[[[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazol-3-yl]-hydroxymethyl]amino]-3-phenylpropanoate has a molecular weight of 656.22 g/mol, XLogP of 4.98, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazol-3-yl]-hydroxymethyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 143010452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).