tert-butyl (6S,6aS)-3-[[3-[[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]-5-methoxycarbonylphenyl]methoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C68H83N7O19 — CID 156661153

About tert-butyl (6S,6aS)-3-[[3-[[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]-5-methoxycarbonylphenyl]methoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

tert-butyl (6S,6aS)-3-[[3-[[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]-5-methoxycarbonylphenyl]methoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 156661153) has the molecular formula C68H83N7O19 and a molecular weight of 1302.44 g/mol. Its IUPAC name is tert-butyl (6S,6aS)-3-[[3-[[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]-5-methoxycarbonylphenyl]methoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S,6aS)-3-[[3-[[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]-5-methoxycarbonylphenyl]methoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 156661153
• Molecular Formula: C68H83N7O19
• Molecular Weight: 1302.44 g/mol
• Exact Mass: 1301.57
• IUPAC Name: tert-butyl (6S,6aS)-3-[[3-[[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]-5-methoxycarbonylphenyl]methoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Nc2cc(OCc3cc(COc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](OC4CCCCO4)N5C(=O)OC(C)(C)C)cc(C(=O)OC)c3)c(OC)cc2C(=O)N2CC(=C)C[C@H]2CO)cc1)C(C)C
• InChI: InChI=1S/C68H83N7O19/c1-13-21-89-66(83)72-58(38(2)3)60(78)69-41(6)59(77)70-46-19-17-42(18-20-46)35-92-65(82)71-50-30-55(53(85-10)28-48(50)61(79)73-32-39(4)23-47(73)34-76)90-36-43-25-44(27-45(26-43)64(81)87-12)37-91-56-31-51-49(29-54(56)86-11)62(80)74-33-40(5)24-52(74)63(93-57-16-14-15-22-88-57)75(51)67(84)94-68(7,8)9/h13,17-20,25-31,38,41,47,52,57-58,63,76H,1,4-5,14-16,21-24,32-37H2,2-3,6-12H3,(H,69,78)(H,70,77)(H,71,82)(H,72,83)/t41-,47-,52-,57?,58-,63-/m0/s1
• InChIKey: YUXPLVRWRYNZSX-AEKDWBFYSA-N
• XLogP: 8.94
• TPSA: 306.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.44
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,6aS)-3-[[3-[[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]-5-methoxycarbonylphenyl]methoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of tert-butyl (6S,6aS)-3-[[3-[[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]-5-methoxycarbonylphenyl]methoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 156661153) is tert-butyl (6S,6aS)-3-[[3-[[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]-5-methoxycarbonylphenyl]methoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for tert-butyl (6S,6aS)-3-[[3-[[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]-5-methoxycarbonylphenyl]methoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for tert-butyl (6S,6aS)-3-[[3-[[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]-5-methoxycarbonylphenyl]methoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Nc2cc(OCc3cc(COc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](OC4CCCCO4)N5C(=O)OC(C)(C)C)cc(C(=O)OC)c3)c(OC)cc2C(=O)N2CC(=C)C[C@H]2CO)cc1)C(C)C.

What is the InChIKey of tert-butyl (6S,6aS)-3-[[3-[[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]-5-methoxycarbonylphenyl]methoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is YUXPLVRWRYNZSX-AEKDWBFYSA-N. The full InChI is InChI=1S/C68H83N7O19/c1-13-21-89-66(83)72-58(38(2)3)60(78)69-41(6)59(77)70-46-19-17-42(18-20-46)35-92-65(82)71-50-30-55(53(85-10)28-48(50)61(79)73-32-39(4)23-47(73)34-76)90-36-43-25-44(27-45(26-43)64(81)87-12)37-91-56-31-51-49(29-54(56)86-11)62(80)74-33-40(5)24-52(74)63(93-57-16-14-15-22-88-57)75(51)67(84)94-68(7,8)9/h13,17-20,25-31,38,41,47,52,57-58,63,76H,1,4-5,14-16,21-24,32-37H2,2-3,6-12H3,(H,69,78)(H,70,77)(H,71,82)(H,72,83)/t41-,47-,52-,57?,58-,63-/m0/s1.

What are the key properties of tert-butyl (6S,6aS)-3-[[3-[[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]-5-methoxycarbonylphenyl]methoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

tert-butyl (6S,6aS)-3-[[3-[[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]-5-methoxycarbonylphenyl]methoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1302.44 g/mol, XLogP of 8.94, 24 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S,6aS)-3-[[3-[[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]-5-methoxycarbonylphenyl]methoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 156661153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).