4-tert-butyl-2-methoxy-3-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid

C42H55BN4O10S — CID 175007007

About 4-tert-butyl-2-methoxy-3-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid

4-tert-butyl-2-methoxy-3-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid (PubChem CID 175007007) has the molecular formula C42H55BN4O10S and a molecular weight of 818.80 g/mol. Its IUPAC name is 4-tert-butyl-2-methoxy-3-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-tert-butyl-2-methoxy-3-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid
• PubChem CID: 175007007
• Molecular Formula: C42H55BN4O10S
• Molecular Weight: 818.80 g/mol
• Exact Mass: 818.37
• IUPAC Name: 4-tert-butyl-2-methoxy-3-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid
• SMILES: COc1c(C(=O)O)ccc(C(C)(C)C)c1CC(NC(=O)C(NC(=O)OC(C)(C)C)c1csc(NC(=O)OCc2ccccc2)n1)B1OC2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C42H55BN4O10S/c1-39(2,3)27-17-16-25(35(49)50)33(53-10)26(27)20-31(43-56-30-19-24-18-29(41(24,7)8)42(30,9)57-43)45-34(48)32(46-38(52)55-40(4,5)6)28-22-58-36(44-28)47-37(51)54-21-23-14-12-11-13-15-23/h11-17,22,24,29-32H,18-21H2,1-10H3,(H,45,48)(H,46,52)(H,49,50)(H,44,47,51)/t24-,29+,30?,31?,32?,42+/m1/s1
• InChIKey: ORVYTJLDQCBKDI-HCSMADMPSA-N
• XLogP: 7.46
• TPSA: 183.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.80
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methoxy-3-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid?

The IUPAC name of 4-tert-butyl-2-methoxy-3-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid (CID 175007007) is 4-tert-butyl-2-methoxy-3-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid.

What is the SMILES notation for 4-tert-butyl-2-methoxy-3-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid?

The canonical SMILES for 4-tert-butyl-2-methoxy-3-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid is COc1c(C(=O)O)ccc(C(C)(C)C)c1CC(NC(=O)C(NC(=O)OC(C)(C)C)c1csc(NC(=O)OCc2ccccc2)n1)B1OC2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of 4-tert-butyl-2-methoxy-3-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid?

The InChIKey is ORVYTJLDQCBKDI-HCSMADMPSA-N. The full InChI is InChI=1S/C42H55BN4O10S/c1-39(2,3)27-17-16-25(35(49)50)33(53-10)26(27)20-31(43-56-30-19-24-18-29(41(24,7)8)42(30,9)57-43)45-34(48)32(46-38(52)55-40(4,5)6)28-22-58-36(44-28)47-37(51)54-21-23-14-12-11-13-15-23/h11-17,22,24,29-32H,18-21H2,1-10H3,(H,45,48)(H,46,52)(H,49,50)(H,44,47,51)/t24-,29+,30?,31?,32?,42+/m1/s1.

What are the key properties of 4-tert-butyl-2-methoxy-3-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid?

4-tert-butyl-2-methoxy-3-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid has a molecular weight of 818.80 g/mol, XLogP of 7.46, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-methoxy-3-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 175007007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).