(2S)-2-[[(2S)-2-[[(1S,3R)-2-amino-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybutyl]-(morpholine-4-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid

C30H45F3N4O6 — CID 70043589

IUPAC(2S)-2-[[(2S)-2-[[(1S,3R)-2-amino-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybutyl]-(morpholine-4-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)N(C(=O)N1CCOCC1)[C@@H](C1CCCCC1)C(N)[C@@H](O)C(F)(F)F)C(=O)O
InChIInChI=1S/C30H45F3N4O6/c1-2-3-14-22(28(40)41)35-27(39)23(19-20-10-6-4-7-11-20)37(29(42)36-15-17-43-18-16-36)25(21-12-8-5-9-13-21)24(34)26(38)30(31,32)33/h4,6-7,10-11,21-26,38H,2-3,5,8-9,12-19,34H2,1H3,(H,35,39)(H,40,41)/t22-,23-,24?,25-,26+/m0/s1
InChIKeyLQAMXEKLJDNJJI-SQMROBQTSA-N
MW614.71 g/mol
LogP3.31
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[(1S,3R)-2-amino-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybutyl]-(morpholine-4-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid

(2S)-2-[[(2S)-2-[[(1S,3R)-2-amino-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybutyl]-(morpholine-4-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 70043589) has the molecular formula C30H45F3N4O6 and a molecular weight of 614.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(1S,3R)-2-amino-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybutyl]-(morpholine-4-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(1S,3R)-2-amino-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybutyl]-(morpholine-4-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid
PubChem CID70043589
Molecular FormulaC30H45F3N4O6
Molecular Weight614.71 g/mol
Exact Mass614.33
IUPAC Name(2S)-2-[[(2S)-2-[[(1S,3R)-2-amino-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybutyl]-(morpholine-4-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)N(C(=O)N1CCOCC1)[C@@H](C1CCCCC1)C(N)[C@@H](O)C(F)(F)F)C(=O)O
InChIInChI=1S/C30H45F3N4O6/c1-2-3-14-22(28(40)41)35-27(39)23(19-20-10-6-4-7-11-20)37(29(42)36-15-17-43-18-16-36)25(21-12-8-5-9-13-21)24(34)26(38)30(31,32)33/h4,6-7,10-11,21-26,38H,2-3,5,8-9,12-19,34H2,1H3,(H,35,39)(H,40,41)/t22-,23-,24?,25-,26+/m0/s1
InChIKeyLQAMXEKLJDNJJI-SQMROBQTSA-N
XLogP3.31
TPSA145.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.71
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(1S,3R)-2-amino-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybutyl]-(morpholine-4-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(1S,3R)-2-amino-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybutyl]-(morpholine-4-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(1S,3R)-2-amino-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybutyl]-(morpholine-4-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 70043589) is (2S)-2-[[(2S)-2-[[(1S,3R)-2-amino-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybutyl]-(morpholine-4-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(1S,3R)-2-amino-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybutyl]-(morpholine-4-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(1S,3R)-2-amino-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybutyl]-(morpholine-4-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)N(C(=O)N1CCOCC1)[C@@H](C1CCCCC1)C(N)[C@@H](O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(1S,3R)-2-amino-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybutyl]-(morpholine-4-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid?
The InChIKey is LQAMXEKLJDNJJI-SQMROBQTSA-N. The full InChI is InChI=1S/C30H45F3N4O6/c1-2-3-14-22(28(40)41)35-27(39)23(19-20-10-6-4-7-11-20)37(29(42)36-15-17-43-18-16-36)25(21-12-8-5-9-13-21)24(34)26(38)30(31,32)33/h4,6-7,10-11,21-26,38H,2-3,5,8-9,12-19,34H2,1H3,(H,35,39)(H,40,41)/t22-,23-,24?,25-,26+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(1S,3R)-2-amino-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybutyl]-(morpholine-4-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid?
(2S)-2-[[(2S)-2-[[(1S,3R)-2-amino-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybutyl]-(morpholine-4-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 614.71 g/mol, XLogP of 3.31, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(1S,3R)-2-amino-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybutyl]-(morpholine-4-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 70043589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).