[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C28H32F3N5O4 — CID 122626186

IUPAC[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@@H](Cc1cccc2ccccc12)C(=O)Nc1cnccc1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C28H32F3N5O4/c29-28(30,31)17-35-27(38)40-16-21-15-39-22(13-34-21)9-8-19-10-11-33-14-25(19)36-26(37)24(32)12-20-6-3-5-18-4-1-2-7-23(18)20/h1-7,10-11,14,21-22,24,34H,8-9,12-13,15-17,32H2,(H,35,38)(H,36,37)/t21-,22+,24-/m0/s1
InChIKeyXRTPFWNTXVEVCO-ZDXQCDESSA-N
MW559.59 g/mol
LogP3.32
Rot. Bonds10

About [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 122626186) has the molecular formula C28H32F3N5O4 and a molecular weight of 559.59 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID122626186
Molecular FormulaC28H32F3N5O4
Molecular Weight559.59 g/mol
Exact Mass559.24
IUPAC Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@@H](Cc1cccc2ccccc12)C(=O)Nc1cnccc1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C28H32F3N5O4/c29-28(30,31)17-35-27(38)40-16-21-15-39-22(13-34-21)9-8-19-10-11-33-14-25(19)36-26(37)24(32)12-20-6-3-5-18-4-1-2-7-23(18)20/h1-7,10-11,14,21-22,24,34H,8-9,12-13,15-17,32H2,(H,35,38)(H,36,37)/t21-,22+,24-/m0/s1
InChIKeyXRTPFWNTXVEVCO-ZDXQCDESSA-N
XLogP3.32
TPSA127.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 122626186) is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is N[C@@H](Cc1cccc2ccccc12)C(=O)Nc1cnccc1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is XRTPFWNTXVEVCO-ZDXQCDESSA-N. The full InChI is InChI=1S/C28H32F3N5O4/c29-28(30,31)17-35-27(38)40-16-21-15-39-22(13-34-21)9-8-19-10-11-33-14-25(19)36-26(37)24(32)12-20-6-3-5-18-4-1-2-7-23(18)20/h1-7,10-11,14,21-22,24,34H,8-9,12-13,15-17,32H2,(H,35,38)(H,36,37)/t21-,22+,24-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 559.59 g/mol, XLogP of 3.32, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 122626186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).