tert-butyl 3-[(2R)-2-[[2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate

C47H56BF2N5O11 — CID 156746344

IUPACtert-butyl 3-[(2R)-2-[[2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c2c(F)cc(NC(=O)OCc3ccccc3)cc2F)C(=O)C1=O
InChIInChI=1S/C47H56BF2N5O11/c1-9-54-18-19-55(41(58)40(54)57)43(60)53-37(36-31(49)23-29(24-32(36)50)51-44(61)63-25-26-14-11-10-12-15-26)39(56)52-35(48-65-34-22-28-21-33(46(28,5)6)47(34,7)66-48)20-27-16-13-17-30(38(27)62-8)42(59)64-45(2,3)4/h10-17,23-24,28,33-35,37H,9,18-22,25H2,1-8H3,(H,51,61)(H,52,56)(H,53,60)/t28-,33-,34+,35-,37?,47-/m0/s1
InChIKeyVNKUORGCWZNYNJ-LHYRKFNFSA-N
MW915.80 g/mol
LogP6.11
Rot. Bonds13

About tert-butyl 3-[(2R)-2-[[2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate

tert-butyl 3-[(2R)-2-[[2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate (PubChem CID 156746344) has the molecular formula C47H56BF2N5O11 and a molecular weight of 915.80 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-2-[[2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
PubChem CID156746344
Molecular FormulaC47H56BF2N5O11
Molecular Weight915.80 g/mol
Exact Mass915.40
IUPAC Nametert-butyl 3-[(2R)-2-[[2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c2c(F)cc(NC(=O)OCc3ccccc3)cc2F)C(=O)C1=O
InChIInChI=1S/C47H56BF2N5O11/c1-9-54-18-19-55(41(58)40(54)57)43(60)53-37(36-31(49)23-29(24-32(36)50)51-44(61)63-25-26-14-11-10-12-15-26)39(56)52-35(48-65-34-22-28-21-33(46(28,5)6)47(34,7)66-48)20-27-16-13-17-30(38(27)62-8)42(59)64-45(2,3)4/h10-17,23-24,28,33-35,37H,9,18-22,25H2,1-8H3,(H,51,61)(H,52,56)(H,53,60)/t28-,33-,34+,35-,37?,47-/m0/s1
InChIKeyVNKUORGCWZNYNJ-LHYRKFNFSA-N
XLogP6.11
TPSA191.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.80
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(2R)-2-[[2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[[2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate?
The IUPAC name of tert-butyl 3-[(2R)-2-[[2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate (CID 156746344) is tert-butyl 3-[(2R)-2-[[2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate.
What is the SMILES notation for tert-butyl 3-[(2R)-2-[[2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate?
The canonical SMILES for tert-butyl 3-[(2R)-2-[[2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate is CCN1CCN(C(=O)NC(C(=O)N[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c2c(F)cc(NC(=O)OCc3ccccc3)cc2F)C(=O)C1=O.
What is the InChIKey of tert-butyl 3-[(2R)-2-[[2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate?
The InChIKey is VNKUORGCWZNYNJ-LHYRKFNFSA-N. The full InChI is InChI=1S/C47H56BF2N5O11/c1-9-54-18-19-55(41(58)40(54)57)43(60)53-37(36-31(49)23-29(24-32(36)50)51-44(61)63-25-26-14-11-10-12-15-26)39(56)52-35(48-65-34-22-28-21-33(46(28,5)6)47(34,7)66-48)20-27-16-13-17-30(38(27)62-8)42(59)64-45(2,3)4/h10-17,23-24,28,33-35,37H,9,18-22,25H2,1-8H3,(H,51,61)(H,52,56)(H,53,60)/t28-,33-,34+,35-,37?,47-/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate?
tert-butyl 3-[(2R)-2-[[2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate has a molecular weight of 915.80 g/mol, XLogP of 6.11, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-[[2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate is sourced from PubChem (CID 156746344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).