tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-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]-6-fluoro-2-methoxybenzoate

C60H68BClFN4O14P — CID 166142372

IUPACtert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-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]-6-fluoro-2-methoxybenzoate
SMILESCOc1ccc(CN2CCN(C(=O)NC(C(=O)N[C@@H](Cc3ccc(F)c(C(=O)OC(C)(C)C)c3OC)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c3ccc(P(=O)(OCc4ccccc4)OCc4ccccc4)cc3)C(=O)C2=O)c(Cl)c1OC
InChIInChI=1S/C60H68BClFN4O14P/c1-58(2,3)79-56(71)48-43(63)26-22-39(51(48)75-8)30-47(61-80-46-32-41-31-45(59(41,4)5)60(46,6)81-61)64-53(68)50(65-57(72)67-29-28-66(54(69)55(67)70)33-40-23-27-44(74-7)52(76-9)49(40)62)38-20-24-42(25-21-38)82(73,77-34-36-16-12-10-13-17-36)78-35-37-18-14-11-15-19-37/h10-27,41,45-47,50H,28-35H2,1-9H3,(H,64,68)(H,65,72)/t41-,45-,46+,47-,50?,60-/m0/s1
InChIKeyDNQMMMBIRBIAJW-RQBONYQGSA-N
MW1165.45 g/mol
LogP9.33
Rot. Bonds20

About tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-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]-6-fluoro-2-methoxybenzoate

tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-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]-6-fluoro-2-methoxybenzoate (PubChem CID 166142372) has the molecular formula C60H68BClFN4O14P and a molecular weight of 1165.45 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-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]-6-fluoro-2-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-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]-6-fluoro-2-methoxybenzoate
PubChem CID166142372
Molecular FormulaC60H68BClFN4O14P
Molecular Weight1165.45 g/mol
Exact Mass1164.42
IUPAC Nametert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-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]-6-fluoro-2-methoxybenzoate
SMILESCOc1ccc(CN2CCN(C(=O)NC(C(=O)N[C@@H](Cc3ccc(F)c(C(=O)OC(C)(C)C)c3OC)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c3ccc(P(=O)(OCc4ccccc4)OCc4ccccc4)cc3)C(=O)C2=O)c(Cl)c1OC
InChIInChI=1S/C60H68BClFN4O14P/c1-58(2,3)79-56(71)48-43(63)26-22-39(51(48)75-8)30-47(61-80-46-32-41-31-45(59(41,4)5)60(46,6)81-61)64-53(68)50(65-57(72)67-29-28-66(54(69)55(67)70)33-40-23-27-44(74-7)52(76-9)49(40)62)38-20-24-42(25-21-38)82(73,77-34-36-16-12-10-13-17-36)78-35-37-18-14-11-15-19-37/h10-27,41,45-47,50H,28-35H2,1-9H3,(H,64,68)(H,65,72)/t41-,45-,46+,47-,50?,60-/m0/s1
InChIKeyDNQMMMBIRBIAJW-RQBONYQGSA-N
XLogP9.33
TPSA206.80 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.45
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-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]-6-fluoro-2-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-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]-6-fluoro-2-methoxybenzoate?
The IUPAC name of tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-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]-6-fluoro-2-methoxybenzoate (CID 166142372) is tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-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]-6-fluoro-2-methoxybenzoate.
What is the SMILES notation for tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-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]-6-fluoro-2-methoxybenzoate?
The canonical SMILES for tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-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]-6-fluoro-2-methoxybenzoate is COc1ccc(CN2CCN(C(=O)NC(C(=O)N[C@@H](Cc3ccc(F)c(C(=O)OC(C)(C)C)c3OC)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c3ccc(P(=O)(OCc4ccccc4)OCc4ccccc4)cc3)C(=O)C2=O)c(Cl)c1OC.
What is the InChIKey of tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-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]-6-fluoro-2-methoxybenzoate?
The InChIKey is DNQMMMBIRBIAJW-RQBONYQGSA-N. The full InChI is InChI=1S/C60H68BClFN4O14P/c1-58(2,3)79-56(71)48-43(63)26-22-39(51(48)75-8)30-47(61-80-46-32-41-31-45(59(41,4)5)60(46,6)81-61)64-53(68)50(65-57(72)67-29-28-66(54(69)55(67)70)33-40-23-27-44(74-7)52(76-9)49(40)62)38-20-24-42(25-21-38)82(73,77-34-36-16-12-10-13-17-36)78-35-37-18-14-11-15-19-37/h10-27,41,45-47,50H,28-35H2,1-9H3,(H,64,68)(H,65,72)/t41-,45-,46+,47-,50?,60-/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-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]-6-fluoro-2-methoxybenzoate?
tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-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]-6-fluoro-2-methoxybenzoate has a molecular weight of 1165.45 g/mol, XLogP of 9.33, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-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]-6-fluoro-2-methoxybenzoate is sourced from PubChem (CID 166142372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).