2-morpholin-4-ylethyl N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C27H34F3N3O6S — CID 155924241

IUPAC2-morpholin-4-ylethyl N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1)OCCN1CCOCC1
InChIInChI=1S/C27H34F3N3O6S/c28-27(29,30)21-6-10-23(11-7-21)40(36,37)33(22-8-9-22)19-25(34)24(18-20-4-2-1-3-5-20)31-26(35)39-17-14-32-12-15-38-16-13-32/h1-7,10-11,22,24-25,34H,8-9,12-19H2,(H,31,35)/t24-,25+/m0/s1
InChIKeyBHNHNTWCVPVMOY-LOSJGSFVSA-N
MW585.65 g/mol
LogP2.89
Rot. Bonds12

About 2-morpholin-4-ylethyl N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2-morpholin-4-ylethyl N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 155924241) has the molecular formula C27H34F3N3O6S and a molecular weight of 585.65 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID155924241
Molecular FormulaC27H34F3N3O6S
Molecular Weight585.65 g/mol
Exact Mass585.21
IUPAC Name2-morpholin-4-ylethyl N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1)OCCN1CCOCC1
InChIInChI=1S/C27H34F3N3O6S/c28-27(29,30)21-6-10-23(11-7-21)40(36,37)33(22-8-9-22)19-25(34)24(18-20-4-2-1-3-5-20)31-26(35)39-17-14-32-12-15-38-16-13-32/h1-7,10-11,22,24-25,34H,8-9,12-19H2,(H,31,35)/t24-,25+/m0/s1
InChIKeyBHNHNTWCVPVMOY-LOSJGSFVSA-N
XLogP2.89
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.65
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of 2-morpholin-4-ylethyl N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 155924241) is 2-morpholin-4-ylethyl N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for 2-morpholin-4-ylethyl N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for 2-morpholin-4-ylethyl N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1)OCCN1CCOCC1.
What is the InChIKey of 2-morpholin-4-ylethyl N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is BHNHNTWCVPVMOY-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H34F3N3O6S/c28-27(29,30)21-6-10-23(11-7-21)40(36,37)33(22-8-9-22)19-25(34)24(18-20-4-2-1-3-5-20)31-26(35)39-17-14-32-12-15-38-16-13-32/h1-7,10-11,22,24-25,34H,8-9,12-19H2,(H,31,35)/t24-,25+/m0/s1.
What are the key properties of 2-morpholin-4-ylethyl N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
2-morpholin-4-ylethyl N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 585.65 g/mol, XLogP of 2.89, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 155924241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).