1-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]piperidine-4-carboxamide

C43H49N3O9 — CID 10033021

IUPAC1-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]piperidine-4-carboxamide
SMILESCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CCc2ccc3c(c2)OCO3)C(=O)C2CCN(C(C)=O)CC2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C43H49N3O9/c1-29(47)45-20-17-33(18-21-45)43(50)46(19-16-31-14-15-37-38(23-31)55-28-54-37)26-36(48)35(22-30-10-6-4-7-11-30)44-42(49)34-24-39(51-2)41(40(25-34)52-3)53-27-32-12-8-5-9-13-32/h4-15,23-25,33,35-36,48H,16-22,26-28H2,1-3H3,(H,44,49)/t35-,36-/m0/s1
InChIKeyTVHPSMGZMVWCMG-ZPGRZCPFSA-N
MW751.88 g/mol
LogP5.04
Rot. Bonds16

About 1-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]piperidine-4-carboxamide

1-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]piperidine-4-carboxamide (PubChem CID 10033021) has the molecular formula C43H49N3O9 and a molecular weight of 751.88 g/mol. Its IUPAC name is 1-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]piperidine-4-carboxamide
PubChem CID10033021
Molecular FormulaC43H49N3O9
Molecular Weight751.88 g/mol
Exact Mass751.35
IUPAC Name1-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]piperidine-4-carboxamide
SMILESCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CCc2ccc3c(c2)OCO3)C(=O)C2CCN(C(C)=O)CC2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C43H49N3O9/c1-29(47)45-20-17-33(18-21-45)43(50)46(19-16-31-14-15-37-38(23-31)55-28-54-37)26-36(48)35(22-30-10-6-4-7-11-30)44-42(49)34-24-39(51-2)41(40(25-34)52-3)53-27-32-12-8-5-9-13-32/h4-15,23-25,33,35-36,48H,16-22,26-28H2,1-3H3,(H,44,49)/t35-,36-/m0/s1
InChIKeyTVHPSMGZMVWCMG-ZPGRZCPFSA-N
XLogP5.04
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.88
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]piperidine-4-carboxamide (CID 10033021) is 1-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]piperidine-4-carboxamide is COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CCc2ccc3c(c2)OCO3)C(=O)C2CCN(C(C)=O)CC2)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 1-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]piperidine-4-carboxamide?
The InChIKey is TVHPSMGZMVWCMG-ZPGRZCPFSA-N. The full InChI is InChI=1S/C43H49N3O9/c1-29(47)45-20-17-33(18-21-45)43(50)46(19-16-31-14-15-37-38(23-31)55-28-54-37)26-36(48)35(22-30-10-6-4-7-11-30)44-42(49)34-24-39(51-2)41(40(25-34)52-3)53-27-32-12-8-5-9-13-32/h4-15,23-25,33,35-36,48H,16-22,26-28H2,1-3H3,(H,44,49)/t35-,36-/m0/s1.
What are the key properties of 1-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]piperidine-4-carboxamide?
1-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]piperidine-4-carboxamide has a molecular weight of 751.88 g/mol, XLogP of 5.04, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]piperidine-4-carboxamide is sourced from PubChem (CID 10033021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).