N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-5-propyloxan-4-yl]amino]pentan-2-yl]-3-piperidin-1-ylbenzamide

C26H39N3O4 — CID 90702063

IUPACN-[4-methyl-1-oxo-1-[[(4S)-3-oxo-5-propyloxan-4-yl]amino]pentan-2-yl]-3-piperidin-1-ylbenzamide
SMILESCCCC1COCC(=O)[C@H]1NC(=O)C(CC(C)C)NC(=O)c1cccc(N2CCCCC2)c1
InChIInChI=1S/C26H39N3O4/c1-4-9-20-16-33-17-23(30)24(20)28-26(32)22(14-18(2)3)27-25(31)19-10-8-11-21(15-19)29-12-6-5-7-13-29/h8,10-11,15,18,20,22,24H,4-7,9,12-14,16-17H2,1-3H3,(H,27,31)(H,28,32)/t20?,22?,24-/m0/s1
InChIKeyCBYNNHKVCJSYNH-JVPYDEADSA-N
MW457.62 g/mol
LogP3.32
Rot. Bonds9

About N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-5-propyloxan-4-yl]amino]pentan-2-yl]-3-piperidin-1-ylbenzamide

N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-5-propyloxan-4-yl]amino]pentan-2-yl]-3-piperidin-1-ylbenzamide (PubChem CID 90702063) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-5-propyloxan-4-yl]amino]pentan-2-yl]-3-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-methyl-1-oxo-1-[[(4S)-3-oxo-5-propyloxan-4-yl]amino]pentan-2-yl]-3-piperidin-1-ylbenzamide
PubChem CID90702063
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC NameN-[4-methyl-1-oxo-1-[[(4S)-3-oxo-5-propyloxan-4-yl]amino]pentan-2-yl]-3-piperidin-1-ylbenzamide
SMILESCCCC1COCC(=O)[C@H]1NC(=O)C(CC(C)C)NC(=O)c1cccc(N2CCCCC2)c1
InChIInChI=1S/C26H39N3O4/c1-4-9-20-16-33-17-23(30)24(20)28-26(32)22(14-18(2)3)27-25(31)19-10-8-11-21(15-19)29-12-6-5-7-13-29/h8,10-11,15,18,20,22,24H,4-7,9,12-14,16-17H2,1-3H3,(H,27,31)(H,28,32)/t20?,22?,24-/m0/s1
InChIKeyCBYNNHKVCJSYNH-JVPYDEADSA-N
XLogP3.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-5-propyloxan-4-yl]amino]pentan-2-yl]-3-piperidin-1-ylbenzamide?
The IUPAC name of N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-5-propyloxan-4-yl]amino]pentan-2-yl]-3-piperidin-1-ylbenzamide (CID 90702063) is N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-5-propyloxan-4-yl]amino]pentan-2-yl]-3-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-5-propyloxan-4-yl]amino]pentan-2-yl]-3-piperidin-1-ylbenzamide?
The canonical SMILES for N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-5-propyloxan-4-yl]amino]pentan-2-yl]-3-piperidin-1-ylbenzamide is CCCC1COCC(=O)[C@H]1NC(=O)C(CC(C)C)NC(=O)c1cccc(N2CCCCC2)c1.
What is the InChIKey of N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-5-propyloxan-4-yl]amino]pentan-2-yl]-3-piperidin-1-ylbenzamide?
The InChIKey is CBYNNHKVCJSYNH-JVPYDEADSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-4-9-20-16-33-17-23(30)24(20)28-26(32)22(14-18(2)3)27-25(31)19-10-8-11-21(15-19)29-12-6-5-7-13-29/h8,10-11,15,18,20,22,24H,4-7,9,12-14,16-17H2,1-3H3,(H,27,31)(H,28,32)/t20?,22?,24-/m0/s1.
What are the key properties of N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-5-propyloxan-4-yl]amino]pentan-2-yl]-3-piperidin-1-ylbenzamide?
N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-5-propyloxan-4-yl]amino]pentan-2-yl]-3-piperidin-1-ylbenzamide has a molecular weight of 457.62 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-5-propyloxan-4-yl]amino]pentan-2-yl]-3-piperidin-1-ylbenzamide is sourced from PubChem (CID 90702063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).