tert-butyl 2-[5-[6-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C44H51N7O6 — CID 67683186

About tert-butyl 2-[5-[6-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[6-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67683186) has the molecular formula C44H51N7O6 and a molecular weight of 773.93 g/mol. Its IUPAC name is tert-butyl 2-[5-[6-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[6-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 67683186
• Molecular Formula: C44H51N7O6
• Molecular Weight: 773.93 g/mol
• Exact Mass: 773.39
• IUPAC Name: tert-butyl 2-[5-[6-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H](c2nc3c(ccc4cc5c(cc43)OCc3cc(-c4cnc(C6CCCN6C(=O)OC(C)(C)C)[nH]4)ccc3-5)[nH]2)C[C@@H]2CCC[C@@H]21)C(C)C
• InChI: InChI=1S/C44H51N7O6/c1-23(2)37(49-42(53)55-6)41(52)51-33-10-7-9-26(33)19-35(51)40-46-31-15-13-24-18-30-28-14-12-25(17-27(28)22-56-36(30)20-29(24)38(31)48-40)32-21-45-39(47-32)34-11-8-16-50(34)43(54)57-44(3,4)5/h12-15,17-18,20-21,23,26,33-35,37H,7-11,16,19,22H2,1-6H3,(H,45,47)(H,46,48)(H,49,53)/t26-,33-,34?,35-,37-/m0/s1
• InChIKey: AQANTEOSRHPCKE-ZVTHOZQGSA-N
• XLogP: 8.56
• TPSA: 154.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.93
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[6-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-[6-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 67683186) is tert-butyl 2-[5-[6-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[6-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[6-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1[C@H](c2nc3c(ccc4cc5c(cc43)OCc3cc(-c4cnc(C6CCCN6C(=O)OC(C)(C)C)[nH]4)ccc3-5)[nH]2)C[C@@H]2CCC[C@@H]21)C(C)C.

What is the InChIKey of tert-butyl 2-[5-[6-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is AQANTEOSRHPCKE-ZVTHOZQGSA-N. The full InChI is InChI=1S/C44H51N7O6/c1-23(2)37(49-42(53)55-6)41(52)51-33-10-7-9-26(33)19-35(51)40-46-31-15-13-24-18-30-28-14-12-25(17-27(28)22-56-36(30)20-29(24)38(31)48-40)32-21-45-39(47-32)34-11-8-16-50(34)43(54)57-44(3,4)5/h12-15,17-18,20-21,23,26,33-35,37H,7-11,16,19,22H2,1-6H3,(H,45,47)(H,46,48)(H,49,53)/t26-,33-,34?,35-,37-/m0/s1.

What are the key properties of tert-butyl 2-[5-[6-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[5-[6-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 773.93 g/mol, XLogP of 8.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[6-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67683186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).