[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-pyrrolidin-1-ylethyl)carbamate

C34H41F3N6O4 — CID 73438293

IUPAC[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-pyrrolidin-1-ylethyl)carbamate
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCCN2CCCC2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C34H41F3N6O4/c35-24-7-3-22(4-8-24)31(23-5-9-25(36)10-6-23)32(38)33(44)42-30-19-39-18-29(37)28(30)12-11-27-17-41-26(20-46-27)21-47-34(45)40-13-16-43-14-1-2-15-43/h3-10,18-19,26-27,31-32,41H,1-2,11-17,20-21,38H2,(H,40,45)(H,42,44)/t26-,27+,32-/m0/s1
InChIKeyMUSWGWQTLHCYOP-XKVZAPNPSA-N
MW654.73 g/mol
LogP3.71
Rot. Bonds13

About [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-pyrrolidin-1-ylethyl)carbamate

[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-pyrrolidin-1-ylethyl)carbamate (PubChem CID 73438293) has the molecular formula C34H41F3N6O4 and a molecular weight of 654.73 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-pyrrolidin-1-ylethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-pyrrolidin-1-ylethyl)carbamate
PubChem CID73438293
Molecular FormulaC34H41F3N6O4
Molecular Weight654.73 g/mol
Exact Mass654.31
IUPAC Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-pyrrolidin-1-ylethyl)carbamate
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCCN2CCCC2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C34H41F3N6O4/c35-24-7-3-22(4-8-24)31(23-5-9-25(36)10-6-23)32(38)33(44)42-30-19-39-18-29(37)28(30)12-11-27-17-41-26(20-46-27)21-47-34(45)40-13-16-43-14-1-2-15-43/h3-10,18-19,26-27,31-32,41H,1-2,11-17,20-21,38H2,(H,40,45)(H,42,44)/t26-,27+,32-/m0/s1
InChIKeyMUSWGWQTLHCYOP-XKVZAPNPSA-N
XLogP3.71
TPSA130.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.73
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-pyrrolidin-1-ylethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-pyrrolidin-1-ylethyl)carbamate (CID 73438293) is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-pyrrolidin-1-ylethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-pyrrolidin-1-ylethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-pyrrolidin-1-ylethyl)carbamate is N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCCN2CCCC2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-pyrrolidin-1-ylethyl)carbamate?
The InChIKey is MUSWGWQTLHCYOP-XKVZAPNPSA-N. The full InChI is InChI=1S/C34H41F3N6O4/c35-24-7-3-22(4-8-24)31(23-5-9-25(36)10-6-23)32(38)33(44)42-30-19-39-18-29(37)28(30)12-11-27-17-41-26(20-46-27)21-47-34(45)40-13-16-43-14-1-2-15-43/h3-10,18-19,26-27,31-32,41H,1-2,11-17,20-21,38H2,(H,40,45)(H,42,44)/t26-,27+,32-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-pyrrolidin-1-ylethyl)carbamate?
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-pyrrolidin-1-ylethyl)carbamate has a molecular weight of 654.73 g/mol, XLogP of 3.71, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-pyrrolidin-1-ylethyl)carbamate is sourced from PubChem (CID 73438293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).