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

C32H35F5IN5O4 — CID 90076486

IUPAC[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-fluorophenyl)-3-(4-iodophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2R)-1,1,1-trifluorobutan-2-yl]carbamate
SMILESCC[C@@H](NC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(I)cc2)CN1)C(F)(F)F
InChIInChI=1S/C32H35F5IN5O4/c1-2-27(32(35,36)37)43-31(45)47-17-22-16-46-23(13-41-22)11-12-24-25(34)14-40-15-26(24)42-30(44)29(39)28(18-3-7-20(33)8-4-18)19-5-9-21(38)10-6-19/h3-10,14-15,22-23,27-29,41H,2,11-13,16-17,39H2,1H3,(H,42,44)(H,43,45)/t22-,23+,27+,28?,29-/m0/s1
InChIKeyWHBKSZVRKUDMQN-UNWPEUTISA-N
MW775.56 g/mol
LogP5.42
Rot. Bonds12

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

[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-fluorophenyl)-3-(4-iodophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2R)-1,1,1-trifluorobutan-2-yl]carbamate (PubChem CID 90076486) has the molecular formula C32H35F5IN5O4 and a molecular weight of 775.56 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-fluorophenyl)-3-(4-iodophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2R)-1,1,1-trifluorobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-fluorophenyl)-3-(4-iodophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2R)-1,1,1-trifluorobutan-2-yl]carbamate
PubChem CID90076486
Molecular FormulaC32H35F5IN5O4
Molecular Weight775.56 g/mol
Exact Mass775.17
IUPAC Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-fluorophenyl)-3-(4-iodophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2R)-1,1,1-trifluorobutan-2-yl]carbamate
SMILESCC[C@@H](NC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(I)cc2)CN1)C(F)(F)F
InChIInChI=1S/C32H35F5IN5O4/c1-2-27(32(35,36)37)43-31(45)47-17-22-16-46-23(13-41-22)11-12-24-25(34)14-40-15-26(24)42-30(44)29(39)28(18-3-7-20(33)8-4-18)19-5-9-21(38)10-6-19/h3-10,14-15,22-23,27-29,41H,2,11-13,16-17,39H2,1H3,(H,42,44)(H,43,45)/t22-,23+,27+,28?,29-/m0/s1
InChIKeyWHBKSZVRKUDMQN-UNWPEUTISA-N
XLogP5.42
TPSA127.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.56
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-fluorophenyl)-3-(4-iodophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2R)-1,1,1-trifluorobutan-2-yl]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-(4-fluorophenyl)-3-(4-iodophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2R)-1,1,1-trifluorobutan-2-yl]carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-fluorophenyl)-3-(4-iodophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2R)-1,1,1-trifluorobutan-2-yl]carbamate (CID 90076486) is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-fluorophenyl)-3-(4-iodophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2R)-1,1,1-trifluorobutan-2-yl]carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-fluorophenyl)-3-(4-iodophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2R)-1,1,1-trifluorobutan-2-yl]carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-fluorophenyl)-3-(4-iodophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2R)-1,1,1-trifluorobutan-2-yl]carbamate is CC[C@@H](NC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(I)cc2)CN1)C(F)(F)F.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-fluorophenyl)-3-(4-iodophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2R)-1,1,1-trifluorobutan-2-yl]carbamate?
The InChIKey is WHBKSZVRKUDMQN-UNWPEUTISA-N. The full InChI is InChI=1S/C32H35F5IN5O4/c1-2-27(32(35,36)37)43-31(45)47-17-22-16-46-23(13-41-22)11-12-24-25(34)14-40-15-26(24)42-30(44)29(39)28(18-3-7-20(33)8-4-18)19-5-9-21(38)10-6-19/h3-10,14-15,22-23,27-29,41H,2,11-13,16-17,39H2,1H3,(H,42,44)(H,43,45)/t22-,23+,27+,28?,29-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-fluorophenyl)-3-(4-iodophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2R)-1,1,1-trifluorobutan-2-yl]carbamate?
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-fluorophenyl)-3-(4-iodophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2R)-1,1,1-trifluorobutan-2-yl]carbamate has a molecular weight of 775.56 g/mol, XLogP of 5.42, 12 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-(4-fluorophenyl)-3-(4-iodophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2R)-1,1,1-trifluorobutan-2-yl]carbamate is sourced from PubChem (CID 90076486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).