1-acetyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide

C33H46N4O5S — CID 5276406

IUPAC1-acetyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(C(C)=O)CC2)c2ccccc2)CC1
InChIInChI=1S/C33H46N4O5S/c1-4-37(32(39)24-26-10-12-30(13-11-26)43(3,41)42)29-16-19-35(20-17-29)21-18-31(27-8-6-5-7-9-27)34-33(40)28-14-22-36(23-15-28)25(2)38/h5-13,28-29,31H,4,14-24H2,1-3H3,(H,34,40)/t31-/m0/s1
InChIKeyADILNRLQQRRSGA-HKBQPEDESA-N
MW610.82 g/mol
LogP3.45
Rot. Bonds11

About 1-acetyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide

1-acetyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide (PubChem CID 5276406) has the molecular formula C33H46N4O5S and a molecular weight of 610.82 g/mol. Its IUPAC name is 1-acetyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide
PubChem CID5276406
Molecular FormulaC33H46N4O5S
Molecular Weight610.82 g/mol
Exact Mass610.32
IUPAC Name1-acetyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(C(C)=O)CC2)c2ccccc2)CC1
InChIInChI=1S/C33H46N4O5S/c1-4-37(32(39)24-26-10-12-30(13-11-26)43(3,41)42)29-16-19-35(20-17-29)21-18-31(27-8-6-5-7-9-27)34-33(40)28-14-22-36(23-15-28)25(2)38/h5-13,28-29,31H,4,14-24H2,1-3H3,(H,34,40)/t31-/m0/s1
InChIKeyADILNRLQQRRSGA-HKBQPEDESA-N
XLogP3.45
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.82
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide (CID 5276406) is 1-acetyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(C(C)=O)CC2)c2ccccc2)CC1.
What is the InChIKey of 1-acetyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide?
The InChIKey is ADILNRLQQRRSGA-HKBQPEDESA-N. The full InChI is InChI=1S/C33H46N4O5S/c1-4-37(32(39)24-26-10-12-30(13-11-26)43(3,41)42)29-16-19-35(20-17-29)21-18-31(27-8-6-5-7-9-27)34-33(40)28-14-22-36(23-15-28)25(2)38/h5-13,28-29,31H,4,14-24H2,1-3H3,(H,34,40)/t31-/m0/s1.
What are the key properties of 1-acetyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide?
1-acetyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide has a molecular weight of 610.82 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide is sourced from PubChem (CID 5276406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).