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

C34H50N4O6S2 — CID 5276409

IUPACN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-propan-2-ylsulfonylpiperidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(S(=O)(=O)C(C)C)CC2)c2ccccc2)CC1
InChIInChI=1S/C34H50N4O6S2/c1-5-38(33(39)25-27-11-13-31(14-12-27)45(4,41)42)30-17-20-36(21-18-30)22-19-32(28-9-7-6-8-10-28)35-34(40)29-15-23-37(24-16-29)46(43,44)26(2)3/h6-14,26,29-30,32H,5,15-25H2,1-4H3,(H,35,40)/t32-/m0/s1
InChIKeyBLJAPFIWZQFEDJ-YTTGMZPUSA-N
MW674.93 g/mol
LogP3.64
Rot. Bonds13

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

N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-propan-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 5276409) has the molecular formula C34H50N4O6S2 and a molecular weight of 674.93 g/mol. Its IUPAC name is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-propan-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-propan-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID5276409
Molecular FormulaC34H50N4O6S2
Molecular Weight674.93 g/mol
Exact Mass674.32
IUPAC NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-propan-2-ylsulfonylpiperidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(S(=O)(=O)C(C)C)CC2)c2ccccc2)CC1
InChIInChI=1S/C34H50N4O6S2/c1-5-38(33(39)25-27-11-13-31(14-12-27)45(4,41)42)30-17-20-36(21-18-30)22-19-32(28-9-7-6-8-10-28)35-34(40)29-15-23-37(24-16-29)46(43,44)26(2)3/h6-14,26,29-30,32H,5,15-25H2,1-4H3,(H,35,40)/t32-/m0/s1
InChIKeyBLJAPFIWZQFEDJ-YTTGMZPUSA-N
XLogP3.64
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.93
LogP ≤ 53.64
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-propan-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-propan-2-ylsulfonylpiperidine-4-carboxamide (CID 5276409) is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-propan-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-propan-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-propan-2-ylsulfonylpiperidine-4-carboxamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(S(=O)(=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-propan-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is BLJAPFIWZQFEDJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H50N4O6S2/c1-5-38(33(39)25-27-11-13-31(14-12-27)45(4,41)42)30-17-20-36(21-18-30)22-19-32(28-9-7-6-8-10-28)35-34(40)29-15-23-37(24-16-29)46(43,44)26(2)3/h6-14,26,29-30,32H,5,15-25H2,1-4H3,(H,35,40)/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-propan-2-ylsulfonylpiperidine-4-carboxamide?
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-propan-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 674.93 g/mol, XLogP of 3.64, 13 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-propan-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 5276409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).