tert-butyl 3-[(2R)-2-[[2-[[4-(3-benzamidopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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]-6-fluoro-2-methoxybenzoate

C49H59BClF2N5O12 — CID 166142166

IUPACtert-butyl 3-[(2R)-2-[[2-[[4-(3-benzamidopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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]-6-fluoro-2-methoxybenzoate
SMILESCOc1c(F)cc(C(NC(=O)N2CCN(CCCNC(=O)c3ccccc3)C(=O)C2=O)C(=O)N[C@@H](Cc2ccc(F)c(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(Cl)c1OC
InChIInChI=1S/C49H59BClF2N5O12/c1-47(2,3)68-45(63)35-30(52)17-16-27(38(35)65-7)22-34(50-69-33-24-28-23-32(48(28,4)5)49(33,6)70-50)55-42(60)37(29-25-31(53)39(66-8)40(67-9)36(29)51)56-46(64)58-21-20-57(43(61)44(58)62)19-13-18-54-41(59)26-14-11-10-12-15-26/h10-12,14-17,25,28,32-34,37H,13,18-24H2,1-9H3,(H,54,59)(H,55,60)(H,56,64)/t28-,32-,33+,34-,37?,49-/m0/s1
InChIKeyIZGXWEKNHJHRKQ-JAICYGJMSA-N
MW994.29 g/mol
LogP5.84
Rot. Bonds16

About tert-butyl 3-[(2R)-2-[[2-[[4-(3-benzamidopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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]-6-fluoro-2-methoxybenzoate

tert-butyl 3-[(2R)-2-[[2-[[4-(3-benzamidopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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]-6-fluoro-2-methoxybenzoate (PubChem CID 166142166) has the molecular formula C49H59BClF2N5O12 and a molecular weight of 994.29 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-[[4-(3-benzamidopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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]-6-fluoro-2-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-2-[[2-[[4-(3-benzamidopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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]-6-fluoro-2-methoxybenzoate
PubChem CID166142166
Molecular FormulaC49H59BClF2N5O12
Molecular Weight994.29 g/mol
Exact Mass993.39
IUPAC Nametert-butyl 3-[(2R)-2-[[2-[[4-(3-benzamidopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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]-6-fluoro-2-methoxybenzoate
SMILESCOc1c(F)cc(C(NC(=O)N2CCN(CCCNC(=O)c3ccccc3)C(=O)C2=O)C(=O)N[C@@H](Cc2ccc(F)c(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(Cl)c1OC
InChIInChI=1S/C49H59BClF2N5O12/c1-47(2,3)68-45(63)35-30(52)17-16-27(38(35)65-7)22-34(50-69-33-24-28-23-32(48(28,4)5)49(33,6)70-50)55-42(60)37(29-25-31(53)39(66-8)40(67-9)36(29)51)56-46(64)58-21-20-57(43(61)44(58)62)19-13-18-54-41(59)26-14-11-10-12-15-26/h10-12,14-17,25,28,32-34,37H,13,18-24H2,1-9H3,(H,54,59)(H,55,60)(H,56,64)/t28-,32-,33+,34-,37?,49-/m0/s1
InChIKeyIZGXWEKNHJHRKQ-JAICYGJMSA-N
XLogP5.84
TPSA200.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.29
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(2R)-2-[[2-[[4-(3-benzamidopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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]-6-fluoro-2-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[[2-[[4-(3-benzamidopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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]-6-fluoro-2-methoxybenzoate?
The IUPAC name of tert-butyl 3-[(2R)-2-[[2-[[4-(3-benzamidopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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]-6-fluoro-2-methoxybenzoate (CID 166142166) is tert-butyl 3-[(2R)-2-[[2-[[4-(3-benzamidopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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]-6-fluoro-2-methoxybenzoate.
What is the SMILES notation for tert-butyl 3-[(2R)-2-[[2-[[4-(3-benzamidopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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]-6-fluoro-2-methoxybenzoate?
The canonical SMILES for tert-butyl 3-[(2R)-2-[[2-[[4-(3-benzamidopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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]-6-fluoro-2-methoxybenzoate is COc1c(F)cc(C(NC(=O)N2CCN(CCCNC(=O)c3ccccc3)C(=O)C2=O)C(=O)N[C@@H](Cc2ccc(F)c(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(Cl)c1OC.
What is the InChIKey of tert-butyl 3-[(2R)-2-[[2-[[4-(3-benzamidopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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]-6-fluoro-2-methoxybenzoate?
The InChIKey is IZGXWEKNHJHRKQ-JAICYGJMSA-N. The full InChI is InChI=1S/C49H59BClF2N5O12/c1-47(2,3)68-45(63)35-30(52)17-16-27(38(35)65-7)22-34(50-69-33-24-28-23-32(48(28,4)5)49(33,6)70-50)55-42(60)37(29-25-31(53)39(66-8)40(67-9)36(29)51)56-46(64)58-21-20-57(43(61)44(58)62)19-13-18-54-41(59)26-14-11-10-12-15-26/h10-12,14-17,25,28,32-34,37H,13,18-24H2,1-9H3,(H,54,59)(H,55,60)(H,56,64)/t28-,32-,33+,34-,37?,49-/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[2-[[4-(3-benzamidopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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]-6-fluoro-2-methoxybenzoate?
tert-butyl 3-[(2R)-2-[[2-[[4-(3-benzamidopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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]-6-fluoro-2-methoxybenzoate has a molecular weight of 994.29 g/mol, XLogP of 5.84, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-[[2-[[4-(3-benzamidopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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]-6-fluoro-2-methoxybenzoate is sourced from PubChem (CID 166142166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).