3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[2-[(2-chloro-3,4-dimethoxybenzoyl)amino]ethylsulfonyl]-2-oxoimidazolidine-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-methoxybenzoic acid

C57H63BClFN5O16PS — CID 166142168

About 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[2-[(2-chloro-3,4-dimethoxybenzoyl)amino]ethylsulfonyl]-2-oxoimidazolidine-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-methoxybenzoic acid

3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[2-[(2-chloro-3,4-dimethoxybenzoyl)amino]ethylsulfonyl]-2-oxoimidazolidine-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-methoxybenzoic acid (PubChem CID 166142168) has the molecular formula C57H63BClFN5O16PS and a molecular weight of 1202.45 g/mol. Its IUPAC name is 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[2-[(2-chloro-3,4-dimethoxybenzoyl)amino]ethylsulfonyl]-2-oxoimidazolidine-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-methoxybenzoic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[2-[(2-chloro-3,4-dimethoxybenzoyl)amino]ethylsulfonyl]-2-oxoimidazolidine-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-methoxybenzoic acid
• PubChem CID: 166142168
• Molecular Formula: C57H63BClFN5O16PS
• Molecular Weight: 1202.45 g/mol
• Exact Mass: 1201.35
• IUPAC Name: 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[2-[(2-chloro-3,4-dimethoxybenzoyl)amino]ethylsulfonyl]-2-oxoimidazolidine-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-methoxybenzoic acid
• SMILES: COc1ccc(C(=O)NCCS(=O)(=O)N2CCN(C(=O)NC(C(=O)N[C@@H](Cc3ccc(F)c(C(=O)O)c3OC)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c3ccc(P(=O)(OCc4ccccc4)OCc4ccccc4)cc3)C2=O)c(Cl)c1OC
• InChI: InChI=1S/C57H63BClFN5O16PS/c1-56(2)38-30-43(56)57(3)44(31-38)80-58(81-57)45(29-37-19-23-41(60)46(53(68)69)49(37)76-5)62-52(67)48(36-17-20-39(21-18-36)82(72,78-32-34-13-9-7-10-14-34)79-33-35-15-11-8-12-16-35)63-54(70)64-26-27-65(55(64)71)83(73,74)28-25-61-51(66)40-22-24-42(75-4)50(77-6)47(40)59/h7-24,38,43-45,48H,25-33H2,1-6H3,(H,61,66)(H,62,67)(H,63,70)(H,68,69)/t38-,43-,44+,45-,48?,57-/m0/s1
• InChIKey: ILDSEZWYMGBHNT-BKWPBCITSA-N
• XLogP: 7.70
• TPSA: 263.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.45
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[2-[(2-chloro-3,4-dimethoxybenzoyl)amino]ethylsulfonyl]-2-oxoimidazolidine-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-methoxybenzoic acid?

The IUPAC name of 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[2-[(2-chloro-3,4-dimethoxybenzoyl)amino]ethylsulfonyl]-2-oxoimidazolidine-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-methoxybenzoic acid (CID 166142168) is 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[2-[(2-chloro-3,4-dimethoxybenzoyl)amino]ethylsulfonyl]-2-oxoimidazolidine-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-methoxybenzoic acid.

What is the SMILES notation for 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[2-[(2-chloro-3,4-dimethoxybenzoyl)amino]ethylsulfonyl]-2-oxoimidazolidine-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-methoxybenzoic acid?

The canonical SMILES for 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[2-[(2-chloro-3,4-dimethoxybenzoyl)amino]ethylsulfonyl]-2-oxoimidazolidine-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-methoxybenzoic acid is COc1ccc(C(=O)NCCS(=O)(=O)N2CCN(C(=O)NC(C(=O)N[C@@H](Cc3ccc(F)c(C(=O)O)c3OC)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c3ccc(P(=O)(OCc4ccccc4)OCc4ccccc4)cc3)C2=O)c(Cl)c1OC.

What is the InChIKey of 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[2-[(2-chloro-3,4-dimethoxybenzoyl)amino]ethylsulfonyl]-2-oxoimidazolidine-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-methoxybenzoic acid?

The InChIKey is ILDSEZWYMGBHNT-BKWPBCITSA-N. The full InChI is InChI=1S/C57H63BClFN5O16PS/c1-56(2)38-30-43(56)57(3)44(31-38)80-58(81-57)45(29-37-19-23-41(60)46(53(68)69)49(37)76-5)62-52(67)48(36-17-20-39(21-18-36)82(72,78-32-34-13-9-7-10-14-34)79-33-35-15-11-8-12-16-35)63-54(70)64-26-27-65(55(64)71)83(73,74)28-25-61-51(66)40-22-24-42(75-4)50(77-6)47(40)59/h7-24,38,43-45,48H,25-33H2,1-6H3,(H,61,66)(H,62,67)(H,63,70)(H,68,69)/t38-,43-,44+,45-,48?,57-/m0/s1.

What are the key properties of 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[2-[(2-chloro-3,4-dimethoxybenzoyl)amino]ethylsulfonyl]-2-oxoimidazolidine-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-methoxybenzoic acid?

3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[2-[(2-chloro-3,4-dimethoxybenzoyl)amino]ethylsulfonyl]-2-oxoimidazolidine-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-methoxybenzoic acid has a molecular weight of 1202.45 g/mol, XLogP of 7.70, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[2-[(2-chloro-3,4-dimethoxybenzoyl)amino]ethylsulfonyl]-2-oxoimidazolidine-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-methoxybenzoic acid is sourced from PubChem (CID 166142168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).