tert-butyl N-[(9R,10E,13S)-3-methyl-9-[1-[(9S,10E,13S)-3-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,10,14(18),15-hexaen-16-yl]propan-2-yl]-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate

C46H60N10O6 — CID 126637375

About tert-butyl N-[(9R,10E,13S)-3-methyl-9-[1-[(9S,10E,13S)-3-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,10,14(18),15-hexaen-16-yl]propan-2-yl]-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate

tert-butyl N-[(9R,10E,13S)-3-methyl-9-[1-[(9S,10E,13S)-3-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,10,14(18),15-hexaen-16-yl]propan-2-yl]-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate (PubChem CID 126637375) has the molecular formula C46H60N10O6 and a molecular weight of 849.05 g/mol. Its IUPAC name is tert-butyl N-[(9R,10E,13S)-3-methyl-9-[1-[(9S,10E,13S)-3-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,10,14(18),15-hexaen-16-yl]propan-2-yl]-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(9R,10E,13S)-3-methyl-9-[1-[(9S,10E,13S)-3-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,10,14(18),15-hexaen-16-yl]propan-2-yl]-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate
• PubChem CID: 126637375
• Molecular Formula: C46H60N10O6
• Molecular Weight: 849.05 g/mol
• Exact Mass: 848.47
• IUPAC Name: tert-butyl N-[(9R,10E,13S)-3-methyl-9-[1-[(9S,10E,13S)-3-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,10,14(18),15-hexaen-16-yl]propan-2-yl]-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate
• SMILES: CC(Cc1cc2cc(n1)[C@@H](NC(=O)OC(C)(C)C)C/C=C/[C@H](C(C)C)C(=O)Nc1cnn(C)c1-2)[C@@H]1/C=C/C[C@H](NC(=O)OC(C)(C)C)c2cc(ccn2)-c2c(cnn2C)NC1=O
• InChI: InChI=1S/C46H60N10O6/c1-26(2)31-14-12-17-34(54-44(60)62-46(7,8)9)36-23-29(40-38(51-41(31)57)25-49-56(40)11)21-30(50-36)20-27(3)32-15-13-16-33(53-43(59)61-45(4,5)6)35-22-28(18-19-47-35)39-37(52-42(32)58)24-48-55(39)10/h12-15,18-19,21-27,31-34H,16-17,20H2,1-11H3,(H,51,57)(H,52,58)(H,53,59)(H,54,60)/b14-12+,15-13+/t27?,31-,32+,33+,34+/m1/s1
• InChIKey: XZCNQGRVFWJCTG-QIWBBPHXSA-N
• XLogP: 7.97
• TPSA: 196.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.05
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(9R,10E,13S)-3-methyl-9-[1-[(9S,10E,13S)-3-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,10,14(18),15-hexaen-16-yl]propan-2-yl]-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate?

The IUPAC name of tert-butyl N-[(9R,10E,13S)-3-methyl-9-[1-[(9S,10E,13S)-3-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,10,14(18),15-hexaen-16-yl]propan-2-yl]-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate (CID 126637375) is tert-butyl N-[(9R,10E,13S)-3-methyl-9-[1-[(9S,10E,13S)-3-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,10,14(18),15-hexaen-16-yl]propan-2-yl]-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(9R,10E,13S)-3-methyl-9-[1-[(9S,10E,13S)-3-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,10,14(18),15-hexaen-16-yl]propan-2-yl]-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate?

The canonical SMILES for tert-butyl N-[(9R,10E,13S)-3-methyl-9-[1-[(9S,10E,13S)-3-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,10,14(18),15-hexaen-16-yl]propan-2-yl]-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate is CC(Cc1cc2cc(n1)[C@@H](NC(=O)OC(C)(C)C)C/C=C/[C@H](C(C)C)C(=O)Nc1cnn(C)c1-2)[C@@H]1/C=C/C[C@H](NC(=O)OC(C)(C)C)c2cc(ccn2)-c2c(cnn2C)NC1=O.

What is the InChIKey of tert-butyl N-[(9R,10E,13S)-3-methyl-9-[1-[(9S,10E,13S)-3-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,10,14(18),15-hexaen-16-yl]propan-2-yl]-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate?

The InChIKey is XZCNQGRVFWJCTG-QIWBBPHXSA-N. The full InChI is InChI=1S/C46H60N10O6/c1-26(2)31-14-12-17-34(54-44(60)62-46(7,8)9)36-23-29(40-38(51-41(31)57)25-49-56(40)11)21-30(50-36)20-27(3)32-15-13-16-33(53-43(59)61-45(4,5)6)35-22-28(18-19-47-35)39-37(52-42(32)58)24-48-55(39)10/h12-15,18-19,21-27,31-34H,16-17,20H2,1-11H3,(H,51,57)(H,52,58)(H,53,59)(H,54,60)/b14-12+,15-13+/t27?,31-,32+,33+,34+/m1/s1.

What are the key properties of tert-butyl N-[(9R,10E,13S)-3-methyl-9-[1-[(9S,10E,13S)-3-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,10,14(18),15-hexaen-16-yl]propan-2-yl]-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate?

tert-butyl N-[(9R,10E,13S)-3-methyl-9-[1-[(9S,10E,13S)-3-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,10,14(18),15-hexaen-16-yl]propan-2-yl]-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate has a molecular weight of 849.05 g/mol, XLogP of 7.97, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(9R,10E,13S)-3-methyl-9-[1-[(9S,10E,13S)-3-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,10,14(18),15-hexaen-16-yl]propan-2-yl]-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate is sourced from PubChem (CID 126637375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).