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

C33H48N4O6S2 — CID 5276412

IUPACN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-ethylsulfonylpiperidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(S(=O)(=O)CC)CC2)c2ccccc2)CC1
InChIInChI=1S/C33H48N4O6S2/c1-4-37(32(38)25-26-11-13-30(14-12-26)44(3,40)41)29-17-20-35(21-18-29)22-19-31(27-9-7-6-8-10-27)34-33(39)28-15-23-36(24-16-28)45(42,43)5-2/h6-14,28-29,31H,4-5,15-25H2,1-3H3,(H,34,39)/t31-/m0/s1
InChIKeyUNUWQISVSLTEIF-HKBQPEDESA-N
MW660.90 g/mol
LogP3.25
Rot. Bonds13

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

N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-ethylsulfonylpiperidine-4-carboxamide (PubChem CID 5276412) has the molecular formula C33H48N4O6S2 and a molecular weight of 660.90 g/mol. Its IUPAC name is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-ethylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-ethylsulfonylpiperidine-4-carboxamide
PubChem CID5276412
Molecular FormulaC33H48N4O6S2
Molecular Weight660.90 g/mol
Exact Mass660.30
IUPAC NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-ethylsulfonylpiperidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(S(=O)(=O)CC)CC2)c2ccccc2)CC1
InChIInChI=1S/C33H48N4O6S2/c1-4-37(32(38)25-26-11-13-30(14-12-26)44(3,40)41)29-17-20-35(21-18-29)22-19-31(27-9-7-6-8-10-27)34-33(39)28-15-23-36(24-16-28)45(42,43)5-2/h6-14,28-29,31H,4-5,15-25H2,1-3H3,(H,34,39)/t31-/m0/s1
InChIKeyUNUWQISVSLTEIF-HKBQPEDESA-N
XLogP3.25
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.90
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-ethylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-ethylsulfonylpiperidine-4-carboxamide (CID 5276412) is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-ethylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-ethylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-ethylsulfonylpiperidine-4-carboxamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(S(=O)(=O)CC)CC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-ethylsulfonylpiperidine-4-carboxamide?
The InChIKey is UNUWQISVSLTEIF-HKBQPEDESA-N. The full InChI is InChI=1S/C33H48N4O6S2/c1-4-37(32(38)25-26-11-13-30(14-12-26)44(3,40)41)29-17-20-35(21-18-29)22-19-31(27-9-7-6-8-10-27)34-33(39)28-15-23-36(24-16-28)45(42,43)5-2/h6-14,28-29,31H,4-5,15-25H2,1-3H3,(H,34,39)/t31-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-ethylsulfonylpiperidine-4-carboxamide?
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-ethylsulfonylpiperidine-4-carboxamide has a molecular weight of 660.90 g/mol, XLogP of 3.25, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-ethylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 5276412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).