N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide

C31H43N3O4S — CID 44590681

IUPACN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C31H43N3O4S/c1-4-34(30(35)22-24-13-15-28(16-14-24)39(3,37)38)27-17-19-33(20-18-27)23(2)21-29(25-9-6-5-7-10-25)32-31(36)26-11-8-12-26/h5-7,9-10,13-16,23,26-27,29H,4,8,11-12,17-22H2,1-3H3,(H,32,36)/t23?,29-/m0/s1
InChIKeyPKPFNTFRQQQTRZ-IZCXSWDTSA-N
MW553.77 g/mol
LogP4.38
Rot. Bonds11

About N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide

N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide (PubChem CID 44590681) has the molecular formula C31H43N3O4S and a molecular weight of 553.77 g/mol. Its IUPAC name is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
PubChem CID44590681
Molecular FormulaC31H43N3O4S
Molecular Weight553.77 g/mol
Exact Mass553.30
IUPAC NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C31H43N3O4S/c1-4-34(30(35)22-24-13-15-28(16-14-24)39(3,37)38)27-17-19-33(20-18-27)23(2)21-29(25-9-6-5-7-10-25)32-31(36)26-11-8-12-26/h5-7,9-10,13-16,23,26-27,29H,4,8,11-12,17-22H2,1-3H3,(H,32,36)/t23?,29-/m0/s1
InChIKeyPKPFNTFRQQQTRZ-IZCXSWDTSA-N
XLogP4.38
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.77
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-phenylbutyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide (CID 44590681) is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The InChIKey is PKPFNTFRQQQTRZ-IZCXSWDTSA-N. The full InChI is InChI=1S/C31H43N3O4S/c1-4-34(30(35)22-24-13-15-28(16-14-24)39(3,37)38)27-17-19-33(20-18-27)23(2)21-29(25-9-6-5-7-10-25)32-31(36)26-11-8-12-26/h5-7,9-10,13-16,23,26-27,29H,4,8,11-12,17-22H2,1-3H3,(H,32,36)/t23?,29-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide has a molecular weight of 553.77 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenylbutyl]cyclobutanecarboxamide is sourced from PubChem (CID 44590681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).