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

C32H46N4O6S2 — CID 5276410

IUPACN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(S(C)(=O)=O)CC2)c2ccccc2)CC1
InChIInChI=1S/C32H46N4O6S2/c1-4-36(31(37)24-25-10-12-29(13-11-25)43(2,39)40)28-16-19-34(20-17-28)21-18-30(26-8-6-5-7-9-26)33-32(38)27-14-22-35(23-15-27)44(3,41)42/h5-13,27-28,30H,4,14-24H2,1-3H3,(H,33,38)/t30-/m0/s1
InChIKeyGYOYEDAXETZXGP-PMERELPUSA-N
MW646.88 g/mol
LogP2.86
Rot. Bonds12

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

N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 5276410) has the molecular formula C32H46N4O6S2 and a molecular weight of 646.88 g/mol. Its IUPAC name is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID5276410
Molecular FormulaC32H46N4O6S2
Molecular Weight646.88 g/mol
Exact Mass646.29
IUPAC NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(S(C)(=O)=O)CC2)c2ccccc2)CC1
InChIInChI=1S/C32H46N4O6S2/c1-4-36(31(37)24-25-10-12-29(13-11-25)43(2,39)40)28-16-19-34(20-17-28)21-18-30(26-8-6-5-7-9-26)33-32(38)27-14-22-35(23-15-27)44(3,41)42/h5-13,27-28,30H,4,14-24H2,1-3H3,(H,33,38)/t30-/m0/s1
InChIKeyGYOYEDAXETZXGP-PMERELPUSA-N
XLogP2.86
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.88
LogP ≤ 52.86
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-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 5276410) is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-methylsulfonylpiperidine-4-carboxamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(S(C)(=O)=O)CC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is GYOYEDAXETZXGP-PMERELPUSA-N. The full InChI is InChI=1S/C32H46N4O6S2/c1-4-36(31(37)24-25-10-12-29(13-11-25)43(2,39)40)28-16-19-34(20-17-28)21-18-30(26-8-6-5-7-9-26)33-32(38)27-14-22-35(23-15-27)44(3,41)42/h5-13,27-28,30H,4,14-24H2,1-3H3,(H,33,38)/t30-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 646.88 g/mol, XLogP of 2.86, 12 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-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 5276410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).