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

C38H50N4O6S2 — CID 5276411

IUPAC1-benzylsulfonyl-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)Cc3ccccc3)CC2)c2ccccc2)CC1
InChIInChI=1S/C38H50N4O6S2/c1-3-42(37(43)28-30-14-16-35(17-15-30)49(2,45)46)34-20-23-40(24-21-34)25-22-36(32-12-8-5-9-13-32)39-38(44)33-18-26-41(27-19-33)50(47,48)29-31-10-6-4-7-11-31/h4-17,33-34,36H,3,18-29H2,1-2H3,(H,39,44)/t36-/m0/s1
InChIKeyLVWONDZQDACLSQ-BHVANESWSA-N
MW722.97 g/mol
LogP4.44
Rot. Bonds14

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

1-benzylsulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide (PubChem CID 5276411) has the molecular formula C38H50N4O6S2 and a molecular weight of 722.97 g/mol. Its IUPAC name is 1-benzylsulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzylsulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide
PubChem CID5276411
Molecular FormulaC38H50N4O6S2
Molecular Weight722.97 g/mol
Exact Mass722.32
IUPAC Name1-benzylsulfonyl-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)Cc3ccccc3)CC2)c2ccccc2)CC1
InChIInChI=1S/C38H50N4O6S2/c1-3-42(37(43)28-30-14-16-35(17-15-30)49(2,45)46)34-20-23-40(24-21-34)25-22-36(32-12-8-5-9-13-32)39-38(44)33-18-26-41(27-19-33)50(47,48)29-31-10-6-4-7-11-31/h4-17,33-34,36H,3,18-29H2,1-2H3,(H,39,44)/t36-/m0/s1
InChIKeyLVWONDZQDACLSQ-BHVANESWSA-N
XLogP4.44
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.97
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzylsulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide (CID 5276411) is 1-benzylsulfonyl-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-benzylsulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzylsulfonyl-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)Cc3ccccc3)CC2)c2ccccc2)CC1.
What is the InChIKey of 1-benzylsulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide?
The InChIKey is LVWONDZQDACLSQ-BHVANESWSA-N. The full InChI is InChI=1S/C38H50N4O6S2/c1-3-42(37(43)28-30-14-16-35(17-15-30)49(2,45)46)34-20-23-40(24-21-34)25-22-36(32-12-8-5-9-13-32)39-38(44)33-18-26-41(27-19-33)50(47,48)29-31-10-6-4-7-11-31/h4-17,33-34,36H,3,18-29H2,1-2H3,(H,39,44)/t36-/m0/s1.
What are the key properties of 1-benzylsulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide?
1-benzylsulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide has a molecular weight of 722.97 g/mol, XLogP of 4.44, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide is sourced from PubChem (CID 5276411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).