[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C28H31F4N5O4 — CID 73437861

IUPAC[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@@H](Cc1cccc2ccccc12)C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C28H31F4N5O4/c29-23-12-34-13-25(37-26(38)24(33)10-18-6-3-5-17-4-1-2-7-21(17)18)22(23)9-8-20-11-35-19(14-40-20)15-41-27(39)36-16-28(30,31)32/h1-7,12-13,19-20,24,35H,8-11,14-16,33H2,(H,36,39)(H,37,38)/t19-,20+,24-/m0/s1
InChIKeyNGZNRPBXAXQJIT-ROKPMTFOSA-N
MW577.58 g/mol
LogP3.46
Rot. Bonds10

About [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-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]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 73437861) has the molecular formula C28H31F4N5O4 and a molecular weight of 577.58 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-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]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID73437861
Molecular FormulaC28H31F4N5O4
Molecular Weight577.58 g/mol
Exact Mass577.23
IUPAC Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@@H](Cc1cccc2ccccc12)C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C28H31F4N5O4/c29-23-12-34-13-25(37-26(38)24(33)10-18-6-3-5-17-4-1-2-7-21(17)18)22(23)9-8-20-11-35-19(14-40-20)15-41-27(39)36-16-28(30,31)32/h1-7,12-13,19-20,24,35H,8-11,14-16,33H2,(H,36,39)(H,37,38)/t19-,20+,24-/m0/s1
InChIKeyNGZNRPBXAXQJIT-ROKPMTFOSA-N
XLogP3.46
TPSA127.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.58
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-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]-5-fluoro-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]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 73437861) is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-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]-5-fluoro-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]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is N[C@@H](Cc1cccc2ccccc12)C(=O)Nc1cncc(F)c1CC[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]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is NGZNRPBXAXQJIT-ROKPMTFOSA-N. The full InChI is InChI=1S/C28H31F4N5O4/c29-23-12-34-13-25(37-26(38)24(33)10-18-6-3-5-17-4-1-2-7-21(17)18)22(23)9-8-20-11-35-19(14-40-20)15-41-27(39)36-16-28(30,31)32/h1-7,12-13,19-20,24,35H,8-11,14-16,33H2,(H,36,39)(H,37,38)/t19-,20+,24-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-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]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 577.58 g/mol, XLogP of 3.46, 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]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 73437861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).