tert-butyl 2-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-cyclohexyl-3,3-difluoro-4-hydroxy-5-(3-methylbutanoylamino)hexanoate

C36H58F2N4O7 — CID 56982886

IUPACtert-butyl 2-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-cyclohexyl-3,3-difluoro-4-hydroxy-5-(3-methylbutanoylamino)hexanoate
SMILESCOc1ccc(C[C@H](N)C(=O)C(NC(=O)[C@@H](N)C(C)C)(C(=O)OC(C)(C)C)C(F)(F)C(O)C(CC2CCCCC2)NC(=O)CC(C)C)cc1
InChIInChI=1S/C36H58F2N4O7/c1-21(2)18-28(43)41-27(20-23-12-10-9-11-13-23)31(45)36(37,38)35(33(47)49-34(5,6)7,42-32(46)29(40)22(3)4)30(44)26(39)19-24-14-16-25(48-8)17-15-24/h14-17,21-23,26-27,29,31,45H,9-13,18-20,39-40H2,1-8H3,(H,41,43)(H,42,46)/t26-,27?,29-,31?,35?/m0/s1
InChIKeyXKLQHGSCGOSQGA-QDQXUFOKSA-N
MW696.88 g/mol
LogP3.81
Rot. Bonds17

About tert-butyl 2-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-cyclohexyl-3,3-difluoro-4-hydroxy-5-(3-methylbutanoylamino)hexanoate

tert-butyl 2-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-cyclohexyl-3,3-difluoro-4-hydroxy-5-(3-methylbutanoylamino)hexanoate (PubChem CID 56982886) has the molecular formula C36H58F2N4O7 and a molecular weight of 696.88 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-cyclohexyl-3,3-difluoro-4-hydroxy-5-(3-methylbutanoylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-cyclohexyl-3,3-difluoro-4-hydroxy-5-(3-methylbutanoylamino)hexanoate
PubChem CID56982886
Molecular FormulaC36H58F2N4O7
Molecular Weight696.88 g/mol
Exact Mass696.43
IUPAC Nametert-butyl 2-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-cyclohexyl-3,3-difluoro-4-hydroxy-5-(3-methylbutanoylamino)hexanoate
SMILESCOc1ccc(C[C@H](N)C(=O)C(NC(=O)[C@@H](N)C(C)C)(C(=O)OC(C)(C)C)C(F)(F)C(O)C(CC2CCCCC2)NC(=O)CC(C)C)cc1
InChIInChI=1S/C36H58F2N4O7/c1-21(2)18-28(43)41-27(20-23-12-10-9-11-13-23)31(45)36(37,38)35(33(47)49-34(5,6)7,42-32(46)29(40)22(3)4)30(44)26(39)19-24-14-16-25(48-8)17-15-24/h14-17,21-23,26-27,29,31,45H,9-13,18-20,39-40H2,1-8H3,(H,41,43)(H,42,46)/t26-,27?,29-,31?,35?/m0/s1
InChIKeyXKLQHGSCGOSQGA-QDQXUFOKSA-N
XLogP3.81
TPSA183.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.88
LogP ≤ 53.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-cyclohexyl-3,3-difluoro-4-hydroxy-5-(3-methylbutanoylamino)hexanoate?
The IUPAC name of tert-butyl 2-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-cyclohexyl-3,3-difluoro-4-hydroxy-5-(3-methylbutanoylamino)hexanoate (CID 56982886) is tert-butyl 2-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-cyclohexyl-3,3-difluoro-4-hydroxy-5-(3-methylbutanoylamino)hexanoate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-cyclohexyl-3,3-difluoro-4-hydroxy-5-(3-methylbutanoylamino)hexanoate?
The canonical SMILES for tert-butyl 2-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-cyclohexyl-3,3-difluoro-4-hydroxy-5-(3-methylbutanoylamino)hexanoate is COc1ccc(C[C@H](N)C(=O)C(NC(=O)[C@@H](N)C(C)C)(C(=O)OC(C)(C)C)C(F)(F)C(O)C(CC2CCCCC2)NC(=O)CC(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-cyclohexyl-3,3-difluoro-4-hydroxy-5-(3-methylbutanoylamino)hexanoate?
The InChIKey is XKLQHGSCGOSQGA-QDQXUFOKSA-N. The full InChI is InChI=1S/C36H58F2N4O7/c1-21(2)18-28(43)41-27(20-23-12-10-9-11-13-23)31(45)36(37,38)35(33(47)49-34(5,6)7,42-32(46)29(40)22(3)4)30(44)26(39)19-24-14-16-25(48-8)17-15-24/h14-17,21-23,26-27,29,31,45H,9-13,18-20,39-40H2,1-8H3,(H,41,43)(H,42,46)/t26-,27?,29-,31?,35?/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-cyclohexyl-3,3-difluoro-4-hydroxy-5-(3-methylbutanoylamino)hexanoate?
tert-butyl 2-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-cyclohexyl-3,3-difluoro-4-hydroxy-5-(3-methylbutanoylamino)hexanoate has a molecular weight of 696.88 g/mol, XLogP of 3.81, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-cyclohexyl-3,3-difluoro-4-hydroxy-5-(3-methylbutanoylamino)hexanoate is sourced from PubChem (CID 56982886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).