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

C38H50N4O8S3 — CID 5276413

IUPACN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)c2ccccc2)CC1
InChIInChI=1S/C38H50N4O8S3/c1-4-42(37(43)28-29-10-12-33(13-11-29)51(2,45)46)32-20-23-40(24-21-32)25-22-36(30-8-6-5-7-9-30)39-38(44)31-18-26-41(27-19-31)53(49,50)35-16-14-34(15-17-35)52(3,47)48/h5-17,31-32,36H,4,18-28H2,1-3H3,(H,39,44)/t36-/m0/s1
InChIKeyWKBHCEKWOQKCTL-BHVANESWSA-N
MW787.04 g/mol
LogP3.70
Rot. Bonds14

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

N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 5276413) has the molecular formula C38H50N4O8S3 and a molecular weight of 787.04 g/mol. Its IUPAC name is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID5276413
Molecular FormulaC38H50N4O8S3
Molecular Weight787.04 g/mol
Exact Mass786.28
IUPAC NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)c2ccccc2)CC1
InChIInChI=1S/C38H50N4O8S3/c1-4-42(37(43)28-29-10-12-33(13-11-29)51(2,45)46)32-20-23-40(24-21-32)25-22-36(30-8-6-5-7-9-30)39-38(44)31-18-26-41(27-19-31)53(49,50)35-16-14-34(15-17-35)52(3,47)48/h5-17,31-32,36H,4,18-28H2,1-3H3,(H,39,44)/t36-/m0/s1
InChIKeyWKBHCEKWOQKCTL-BHVANESWSA-N
XLogP3.70
TPSA158.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500787.04
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide (CID 5276413) is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is WKBHCEKWOQKCTL-BHVANESWSA-N. The full InChI is InChI=1S/C38H50N4O8S3/c1-4-42(37(43)28-29-10-12-33(13-11-29)51(2,45)46)32-20-23-40(24-21-32)25-22-36(30-8-6-5-7-9-30)39-38(44)31-18-26-41(27-19-31)53(49,50)35-16-14-34(15-17-35)52(3,47)48/h5-17,31-32,36H,4,18-28H2,1-3H3,(H,39,44)/t36-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 787.04 g/mol, XLogP of 3.70, 14 rotatable bonds, 1 hydrogen bond donors, and 9 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-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 5276413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).