methyl 1-[(2S)-2-(butan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]-4-[(4-phenylphenyl)methyl]piperidine-4-carboxylate

C32H38N2O5S — CID 150008705

IUPACmethyl 1-[(2S)-2-(butan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]-4-[(4-phenylphenyl)methyl]piperidine-4-carboxylate
SMILESCCC(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)N1CCC(Cc2ccc(-c3ccccc3)cc2)(C(=O)OC)CC1
InChIInChI=1S/C32H38N2O5S/c1-4-23(2)39-31(37)33-28(21-27-11-8-20-40-27)29(35)34-18-16-32(17-19-34,30(36)38-3)22-24-12-14-26(15-13-24)25-9-6-5-7-10-25/h5-15,20,23,28H,4,16-19,21-22H2,1-3H3,(H,33,37)/t23?,28-/m0/s1
InChIKeyDCVLSGVBELATSQ-WOKNPCPGSA-N
MW562.73 g/mol
LogP5.88
Rot. Bonds10

About methyl 1-[(2S)-2-(butan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]-4-[(4-phenylphenyl)methyl]piperidine-4-carboxylate

methyl 1-[(2S)-2-(butan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]-4-[(4-phenylphenyl)methyl]piperidine-4-carboxylate (PubChem CID 150008705) has the molecular formula C32H38N2O5S and a molecular weight of 562.73 g/mol. Its IUPAC name is methyl 1-[(2S)-2-(butan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]-4-[(4-phenylphenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-2-(butan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]-4-[(4-phenylphenyl)methyl]piperidine-4-carboxylate
PubChem CID150008705
Molecular FormulaC32H38N2O5S
Molecular Weight562.73 g/mol
Exact Mass562.25
IUPAC Namemethyl 1-[(2S)-2-(butan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]-4-[(4-phenylphenyl)methyl]piperidine-4-carboxylate
SMILESCCC(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)N1CCC(Cc2ccc(-c3ccccc3)cc2)(C(=O)OC)CC1
InChIInChI=1S/C32H38N2O5S/c1-4-23(2)39-31(37)33-28(21-27-11-8-20-40-27)29(35)34-18-16-32(17-19-34,30(36)38-3)22-24-12-14-26(15-13-24)25-9-6-5-7-10-25/h5-15,20,23,28H,4,16-19,21-22H2,1-3H3,(H,33,37)/t23?,28-/m0/s1
InChIKeyDCVLSGVBELATSQ-WOKNPCPGSA-N
XLogP5.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-2-(butan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]-4-[(4-phenylphenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(2S)-2-(butan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]-4-[(4-phenylphenyl)methyl]piperidine-4-carboxylate (CID 150008705) is methyl 1-[(2S)-2-(butan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]-4-[(4-phenylphenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-2-(butan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]-4-[(4-phenylphenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(2S)-2-(butan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]-4-[(4-phenylphenyl)methyl]piperidine-4-carboxylate is CCC(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)N1CCC(Cc2ccc(-c3ccccc3)cc2)(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[(2S)-2-(butan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]-4-[(4-phenylphenyl)methyl]piperidine-4-carboxylate?
The InChIKey is DCVLSGVBELATSQ-WOKNPCPGSA-N. The full InChI is InChI=1S/C32H38N2O5S/c1-4-23(2)39-31(37)33-28(21-27-11-8-20-40-27)29(35)34-18-16-32(17-19-34,30(36)38-3)22-24-12-14-26(15-13-24)25-9-6-5-7-10-25/h5-15,20,23,28H,4,16-19,21-22H2,1-3H3,(H,33,37)/t23?,28-/m0/s1.
What are the key properties of methyl 1-[(2S)-2-(butan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]-4-[(4-phenylphenyl)methyl]piperidine-4-carboxylate?
methyl 1-[(2S)-2-(butan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]-4-[(4-phenylphenyl)methyl]piperidine-4-carboxylate has a molecular weight of 562.73 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-2-(butan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]-4-[(4-phenylphenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 150008705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).