[(3S,6R)-6-[2-[2-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C29H35F4N3O4 — CID 73437688

IUPAC[(3S,6R)-6-[2-[2-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(C[C@H](CC1CC1)c1ccccc1)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C29H35F4N3O4/c30-25-7-4-8-26(36-27(37)14-21(13-19-9-10-19)20-5-2-1-3-6-20)24(25)12-11-23-15-34-22(16-39-23)17-40-28(38)35-18-29(31,32)33/h1-8,19,21-23,34H,9-18H2,(H,35,38)(H,36,37)/t21-,22-,23+/m0/s1
InChIKeyGSSJUITUJPLPIQ-RJGXRXQPSA-N
MW565.61 g/mol
LogP5.32
Rot. Bonds12

About [(3S,6R)-6-[2-[2-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[2-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 73437688) has the molecular formula C29H35F4N3O4 and a molecular weight of 565.61 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID73437688
Molecular FormulaC29H35F4N3O4
Molecular Weight565.61 g/mol
Exact Mass565.26
IUPAC Name[(3S,6R)-6-[2-[2-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(C[C@H](CC1CC1)c1ccccc1)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C29H35F4N3O4/c30-25-7-4-8-26(36-27(37)14-21(13-19-9-10-19)20-5-2-1-3-6-20)24(25)12-11-23-15-34-22(16-39-23)17-40-28(38)35-18-29(31,32)33/h1-8,19,21-23,34H,9-18H2,(H,35,38)(H,36,37)/t21-,22-,23+/m0/s1
InChIKeyGSSJUITUJPLPIQ-RJGXRXQPSA-N
XLogP5.32
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.61
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(3S,6R)-6-[2-[2-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-6-fluorophenyl]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-[2-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[2-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 73437688) is [(3S,6R)-6-[2-[2-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[2-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[2-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is O=C(C[C@H](CC1CC1)c1ccccc1)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1.
What is the InChIKey of [(3S,6R)-6-[2-[2-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is GSSJUITUJPLPIQ-RJGXRXQPSA-N. The full InChI is InChI=1S/C29H35F4N3O4/c30-25-7-4-8-26(36-27(37)14-21(13-19-9-10-19)20-5-2-1-3-6-20)24(25)12-11-23-15-34-22(16-39-23)17-40-28(38)35-18-29(31,32)33/h1-8,19,21-23,34H,9-18H2,(H,35,38)(H,36,37)/t21-,22-,23+/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[2-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 565.61 g/mol, XLogP of 5.32, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[2-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 73437688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).