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

C51H55BClN2O12P — CID 166142225

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

3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[(2-chloro-3,4-dimethoxybenzoyl)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-methoxybenzoic acid (PubChem CID 166142225) has the molecular formula C51H55BClN2O12P and a molecular weight of 965.24 g/mol. Its IUPAC name is 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[(2-chloro-3,4-dimethoxybenzoyl)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-methoxybenzoic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[(2-chloro-3,4-dimethoxybenzoyl)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-methoxybenzoic acid
• PubChem CID: 166142225
• Molecular Formula: C51H55BClN2O12P
• Molecular Weight: 965.24 g/mol
• Exact Mass: 964.33
• IUPAC Name: 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[(2-chloro-3,4-dimethoxybenzoyl)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-methoxybenzoic acid
• SMILES: COc1ccc(C(=O)NC(C(=O)N[C@@H](Cc2cccc(C(=O)O)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c2ccc(P(=O)(OCc3ccccc3)OCc3ccccc3)cc2)c(Cl)c1OC
• InChI: InChI=1S/C51H55BClN2O12P/c1-50(2)35-27-40(50)51(3)41(28-35)66-52(67-51)42(26-34-18-13-19-38(49(58)59)45(34)62-5)54-48(57)44(55-47(56)37-24-25-39(61-4)46(63-6)43(37)53)33-20-22-36(23-21-33)68(60,64-29-31-14-9-7-10-15-31)65-30-32-16-11-8-12-17-32/h7-25,35,40-42,44H,26-30H2,1-6H3,(H,54,57)(H,55,56)(H,58,59)/t35-,40-,41+,42-,44?,51-/m0/s1
• InChIKey: WONNITFGRXJRQY-ZJFMPFSRSA-N
• XLogP: 8.78
• TPSA: 177.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.24
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(2-chloro-3,4-dimethoxybenzoyl)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-methoxybenzoic acid?

The IUPAC name of 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[(2-chloro-3,4-dimethoxybenzoyl)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-methoxybenzoic acid (CID 166142225) is 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[(2-chloro-3,4-dimethoxybenzoyl)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-methoxybenzoic acid.

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

The canonical SMILES for 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[(2-chloro-3,4-dimethoxybenzoyl)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-methoxybenzoic acid is COc1ccc(C(=O)NC(C(=O)N[C@@H](Cc2cccc(C(=O)O)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c2ccc(P(=O)(OCc3ccccc3)OCc3ccccc3)cc2)c(Cl)c1OC.

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

The InChIKey is WONNITFGRXJRQY-ZJFMPFSRSA-N. The full InChI is InChI=1S/C51H55BClN2O12P/c1-50(2)35-27-40(50)51(3)41(28-35)66-52(67-51)42(26-34-18-13-19-38(49(58)59)45(34)62-5)54-48(57)44(55-47(56)37-24-25-39(61-4)46(63-6)43(37)53)33-20-22-36(23-21-33)68(60,64-29-31-14-9-7-10-15-31)65-30-32-16-11-8-12-17-32/h7-25,35,40-42,44H,26-30H2,1-6H3,(H,54,57)(H,55,56)(H,58,59)/t35-,40-,41+,42-,44?,51-/m0/s1.

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

3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[(2-chloro-3,4-dimethoxybenzoyl)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-methoxybenzoic acid has a molecular weight of 965.24 g/mol, XLogP of 8.78, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[(2-chloro-3,4-dimethoxybenzoyl)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-methoxybenzoic acid is sourced from PubChem (CID 166142225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).