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

C39H51N5O7S2 — CID 5276415

IUPAC1-(4-acetamidophenyl)sulfonyl-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(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c2ccccc2)CC1
InChIInChI=1S/C39H51N5O7S2/c1-4-44(38(46)28-30-10-14-35(15-11-30)52(3,48)49)34-20-23-42(24-21-34)25-22-37(31-8-6-5-7-9-31)41-39(47)32-18-26-43(27-19-32)53(50,51)36-16-12-33(13-17-36)40-29(2)45/h5-17,32,34,37H,4,18-28H2,1-3H3,(H,40,45)(H,41,47)/t37-/m0/s1
InChIKeyFOGUZRZAAVEBMI-QNGWXLTQSA-N
MW766.00 g/mol
LogP4.25
Rot. Bonds14

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

1-(4-acetamidophenyl)sulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide (PubChem CID 5276415) has the molecular formula C39H51N5O7S2 and a molecular weight of 766.00 g/mol. Its IUPAC name is 1-(4-acetamidophenyl)sulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-acetamidophenyl)sulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide
PubChem CID5276415
Molecular FormulaC39H51N5O7S2
Molecular Weight766.00 g/mol
Exact Mass765.32
IUPAC Name1-(4-acetamidophenyl)sulfonyl-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(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c2ccccc2)CC1
InChIInChI=1S/C39H51N5O7S2/c1-4-44(38(46)28-30-10-14-35(15-11-30)52(3,48)49)34-20-23-42(24-21-34)25-22-37(31-8-6-5-7-9-31)41-39(47)32-18-26-43(27-19-32)53(50,51)36-16-12-33(13-17-36)40-29(2)45/h5-17,32,34,37H,4,18-28H2,1-3H3,(H,40,45)(H,41,47)/t37-/m0/s1
InChIKeyFOGUZRZAAVEBMI-QNGWXLTQSA-N
XLogP4.25
TPSA153.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.00
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetamidophenyl)sulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-acetamidophenyl)sulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide (CID 5276415) is 1-(4-acetamidophenyl)sulfonyl-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-(4-acetamidophenyl)sulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-acetamidophenyl)sulfonyl-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(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-acetamidophenyl)sulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide?
The InChIKey is FOGUZRZAAVEBMI-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H51N5O7S2/c1-4-44(38(46)28-30-10-14-35(15-11-30)52(3,48)49)34-20-23-42(24-21-34)25-22-37(31-8-6-5-7-9-31)41-39(47)32-18-26-43(27-19-32)53(50,51)36-16-12-33(13-17-36)40-29(2)45/h5-17,32,34,37H,4,18-28H2,1-3H3,(H,40,45)(H,41,47)/t37-/m0/s1.
What are the key properties of 1-(4-acetamidophenyl)sulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide?
1-(4-acetamidophenyl)sulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide has a molecular weight of 766.00 g/mol, XLogP of 4.25, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetamidophenyl)sulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide is sourced from PubChem (CID 5276415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).