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

C35H50N4O5S — CID 5276416

IUPACN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(C(=O)C(C)C)CC2)c2ccccc2)CC1
InChIInChI=1S/C35H50N4O5S/c1-5-39(33(40)25-27-11-13-31(14-12-27)45(4,43)44)30-17-20-37(21-18-30)22-19-32(28-9-7-6-8-10-28)36-34(41)29-15-23-38(24-16-29)35(42)26(2)3/h6-14,26,29-30,32H,5,15-25H2,1-4H3,(H,36,41)/t32-/m0/s1
InChIKeyOOGYJENMPWSBAI-YTTGMZPUSA-N
MW638.88 g/mol
LogP4.09
Rot. Bonds12

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

N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide (PubChem CID 5276416) has the molecular formula C35H50N4O5S and a molecular weight of 638.88 g/mol. Its IUPAC name is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
PubChem CID5276416
Molecular FormulaC35H50N4O5S
Molecular Weight638.88 g/mol
Exact Mass638.35
IUPAC NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(C(=O)C(C)C)CC2)c2ccccc2)CC1
InChIInChI=1S/C35H50N4O5S/c1-5-39(33(40)25-27-11-13-31(14-12-27)45(4,43)44)30-17-20-37(21-18-30)22-19-32(28-9-7-6-8-10-28)36-34(41)29-15-23-38(24-16-29)35(42)26(2)3/h6-14,26,29-30,32H,5,15-25H2,1-4H3,(H,36,41)/t32-/m0/s1
InChIKeyOOGYJENMPWSBAI-YTTGMZPUSA-N
XLogP4.09
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.88
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(2-methylpropanoyl)piperidine-4-carboxamide?
The IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide (CID 5276416) is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(C(=O)C(C)C)CC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide?
The InChIKey is OOGYJENMPWSBAI-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H50N4O5S/c1-5-39(33(40)25-27-11-13-31(14-12-27)45(4,43)44)30-17-20-37(21-18-30)22-19-32(28-9-7-6-8-10-28)36-34(41)29-15-23-38(24-16-29)35(42)26(2)3/h6-14,26,29-30,32H,5,15-25H2,1-4H3,(H,36,41)/t32-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide?
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide has a molecular weight of 638.88 g/mol, XLogP of 4.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methylpropanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 5276416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).