methyl N-[(2S,3S)-1-[(4R)-4-[4-[7-[2-[(4R)-3-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C90H98N14O16S2 — CID 123356565

About methyl N-[(2S,3S)-1-[(4R)-4-[4-[7-[2-[(4R)-3-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(2S,3S)-1-[(4R)-4-[4-[7-[2-[(4R)-3-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123356565) has the molecular formula C90H98N14O16S2 and a molecular weight of 1695.99 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[(4R)-4-[4-[7-[2-[(4R)-3-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3S)-1-[(4R)-4-[4-[7-[2-[(4R)-3-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 123356565
• Molecular Formula: C90H98N14O16S2
• Molecular Weight: 1695.99 g/mol
• Exact Mass: 1694.67
• IUPAC Name: methyl N-[(2S,3S)-1-[(4R)-4-[4-[7-[2-[(4R)-3-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CSC[C@H]1C1=NC=C(c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CSCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)[nH]4)cc2O3)C1.COC(=O)N[C@@H](C(=O)N1CCCC[C@H]1C1=NC=C(c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc2O3)C1)c1ccccc1
• InChI: InChI=1S/C49H49N7O8.C41H49N7O8S2/c1-61-48(59)53-43(30-13-5-3-6-14-30)46(57)55-23-11-9-17-37(55)35-25-34(28-50-35)32-19-21-39-41(26-32)63-40-22-20-33(27-42(40)64-39)36-29-51-45(52-36)38-18-10-12-24-56(38)47(58)44(54-49(60)62-2)31-15-7-4-8-16-31;1-7-22(3)35(45-40(51)53-5)38(49)47-20-57-18-29(47)27-13-26(16-42-27)24-9-11-31-33(14-24)55-32-12-10-25(15-34(32)56-31)28-17-43-37(44-28)30-19-58-21-48(30)39(50)36(23(4)8-2)46-41(52)54-6/h3-8,13-16,19-22,26-29,37-38,43-44H,9-12,17-18,23-25H2,1-2H3,(H,51,52)(H,53,59)(H,54,60);9-12,14-17,22-23,29-30,35-36H,7-8,13,18-21H2,1-6H3,(H,43,44)(H,45,51)(H,46,52)/t37-,38-,43+,44+;22-,23-,29-,30-,35-,36-/m00/s1
• InChIKey: ARAVAWXDWYGKBR-UQXVDXFASA-N
• XLogP: 15.97
• TPSA: 353.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1695.99
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[(4R)-4-[4-[7-[2-[(4R)-3-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(2S,3S)-1-[(4R)-4-[4-[7-[2-[(4R)-3-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 123356565) is methyl N-[(2S,3S)-1-[(4R)-4-[4-[7-[2-[(4R)-3-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(2S,3S)-1-[(4R)-4-[4-[7-[2-[(4R)-3-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(2S,3S)-1-[(4R)-4-[4-[7-[2-[(4R)-3-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CSC[C@H]1C1=NC=C(c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CSCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)[nH]4)cc2O3)C1.COC(=O)N[C@@H](C(=O)N1CCCC[C@H]1C1=NC=C(c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc2O3)C1)c1ccccc1.

What is the InChIKey of methyl N-[(2S,3S)-1-[(4R)-4-[4-[7-[2-[(4R)-3-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is ARAVAWXDWYGKBR-UQXVDXFASA-N. The full InChI is InChI=1S/C49H49N7O8.C41H49N7O8S2/c1-61-48(59)53-43(30-13-5-3-6-14-30)46(57)55-23-11-9-17-37(55)35-25-34(28-50-35)32-19-21-39-41(26-32)63-40-22-20-33(27-42(40)64-39)36-29-51-45(52-36)38-18-10-12-24-56(38)47(58)44(54-49(60)62-2)31-15-7-4-8-16-31;1-7-22(3)35(45-40(51)53-5)38(49)47-20-57-18-29(47)27-13-26(16-42-27)24-9-11-31-33(14-24)55-32-12-10-25(15-34(32)56-31)28-17-43-37(44-28)30-19-58-21-48(30)39(50)36(23(4)8-2)46-41(52)54-6/h3-8,13-16,19-22,26-29,37-38,43-44H,9-12,17-18,23-25H2,1-2H3,(H,51,52)(H,53,59)(H,54,60);9-12,14-17,22-23,29-30,35-36H,7-8,13,18-21H2,1-6H3,(H,43,44)(H,45,51)(H,46,52)/t37-,38-,43+,44+;22-,23-,29-,30-,35-,36-/m00/s1.

What are the key properties of methyl N-[(2S,3S)-1-[(4R)-4-[4-[7-[2-[(4R)-3-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(2S,3S)-1-[(4R)-4-[4-[7-[2-[(4R)-3-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 1695.99 g/mol, XLogP of 15.97, 22 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3S)-1-[(4R)-4-[4-[7-[2-[(4R)-3-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123356565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).