[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate

C88H120N10O20Si2 — CID 166072967

About [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate

[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate (PubChem CID 166072967) has the molecular formula C88H120N10O20Si2 and a molecular weight of 1694.15 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate
• PubChem CID: 166072967
• Molecular Formula: C88H120N10O20Si2
• Molecular Weight: 1694.15 g/mol
• Exact Mass: 1692.82
• IUPAC Name: [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate
• SMILES: C=CCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Nc2cc(OCc3cccc(COc4cc(NC(=O)OCc5ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC=C)C(C)C)cc5)c(C(=O)N5C=C(C)C[C@H]5CO[Si](C)(C)C(C)(C)C)cc4OC)c3)c(OC)cc2C(=O)N2C=C(C)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1)C(C)C
• InChI: InChI=1S/C88H120N10O20Si2/c1-23-36-111-85(107)95-75(53(3)4)79(101)89-57(9)77(99)91-63-32-28-59(29-33-63)47-115-83(105)93-69-43-73(71(109-17)41-67(69)81(103)97-45-55(7)38-65(97)51-117-119(19,20)87(11,12)13)113-49-61-26-25-27-62(40-61)50-114-74-44-70(68(42-72(74)110-18)82(104)98-46-56(8)39-66(98)52-118-120(21,22)88(14,15)16)94-84(106)116-48-60-30-34-64(35-31-60)92-78(100)58(10)90-80(102)76(54(5)6)96-86(108)112-37-24-2/h23-35,40-46,53-54,57-58,65-66,75-76H,1-2,36-39,47-52H2,3-22H3,(H,89,101)(H,90,102)(H,91,99)(H,92,100)(H,93,105)(H,94,106)(H,95,107)(H,96,108)/t57-,58-,65-,66-,75-,76-/m0/s1
• InChIKey: VPPWMHINLNVELQ-PRPKXSGASA-N
• XLogP: 15.40
• TPSA: 365.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1694.15
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate (CID 166072967) is [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate is C=CCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Nc2cc(OCc3cccc(COc4cc(NC(=O)OCc5ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC=C)C(C)C)cc5)c(C(=O)N5C=C(C)C[C@H]5CO[Si](C)(C)C(C)(C)C)cc4OC)c3)c(OC)cc2C(=O)N2C=C(C)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate?

The InChIKey is VPPWMHINLNVELQ-PRPKXSGASA-N. The full InChI is InChI=1S/C88H120N10O20Si2/c1-23-36-111-85(107)95-75(53(3)4)79(101)89-57(9)77(99)91-63-32-28-59(29-33-63)47-115-83(105)93-69-43-73(71(109-17)41-67(69)81(103)97-45-55(7)38-65(97)51-117-119(19,20)87(11,12)13)113-49-61-26-25-27-62(40-61)50-114-74-44-70(68(42-72(74)110-18)82(104)98-46-56(8)39-66(98)52-118-120(21,22)88(14,15)16)94-84(106)116-48-60-30-34-64(35-31-60)92-78(100)58(10)90-80(102)76(54(5)6)96-86(108)112-37-24-2/h23-35,40-46,53-54,57-58,65-66,75-76H,1-2,36-39,47-52H2,3-22H3,(H,89,101)(H,90,102)(H,91,99)(H,92,100)(H,93,105)(H,94,106)(H,95,107)(H,96,108)/t57-,58-,65-,66-,75-,76-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate?

[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate has a molecular weight of 1694.15 g/mol, XLogP of 15.40, 38 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 166072967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).