methyl 2-[(1S,9R,16S,19S)-16-amino-19-tert-butyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;molecular hydrogen

C61H61N9O12 — CID 161421234

About methyl 2-[(1S,9R,16S,19S)-16-amino-19-tert-butyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;molecular hydrogen

methyl 2-[(1S,9R,16S,19S)-16-amino-19-tert-butyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;molecular hydrogen (PubChem CID 161421234) has the molecular formula C61H61N9O12 and a molecular weight of 1112.21 g/mol. Its IUPAC name is methyl 2-[(1S,9R,16S,19S)-16-amino-19-tert-butyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: methyl 2-[(1S,9R,16S,19S)-16-amino-19-tert-butyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;molecular hydrogen
• PubChem CID: 161421234
• Molecular Formula: C61H61N9O12
• Molecular Weight: 1112.21 g/mol
• Exact Mass: 1111.44
• IUPAC Name: methyl 2-[(1S,9R,16S,19S)-16-amino-19-tert-butyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;molecular hydrogen
• SMILES: COC(=O)c1coc(-c2nc3oc2[C@@]24c5ccccc5N[C@@H]2Oc2ccc(cc24)C[C@H](C)C(=O)N[C@H]3C(C)(C)C)n1.COC(=O)c1coc(-c2nc3oc2[C@@]24c5ccccc5N[C@@H]2Oc2ccc(cc24)C[C@H](N)C(=O)N[C@H]3C(C)(C)C)n1.[H][H]
• InChI: InChI=1S/C31H30N4O6.C30H29N5O6.H2/c1-15-12-16-10-11-21-18(13-16)31(17-8-6-7-9-19(17)33-29(31)40-21)24-22(26-32-20(14-39-26)28(37)38-5)34-27(41-24)23(30(2,3)4)35-25(15)36;1-29(2,3)22-26-34-21(25-32-19(13-39-25)27(37)38-4)23(41-26)30-15-7-5-6-8-18(15)33-28(30)40-20-10-9-14(11-16(20)30)12-17(31)24(36)35-22;/h6-11,13-15,23,29,33H,12H2,1-5H3,(H,35,36);5-11,13,17,22,28,33H,12,31H2,1-4H3,(H,35,36);1H/t15-,23+,29+,31-;17-,22+,28+,30-;/m00./s1
• InChIKey: VWTLOGZYDNQHFV-WBRZWKHJSA-N
• XLogP: 8.92
• TPSA: 283.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.21
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,9R,16S,19S)-16-amino-19-tert-butyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;molecular hydrogen?

The IUPAC name of methyl 2-[(1S,9R,16S,19S)-16-amino-19-tert-butyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;molecular hydrogen (CID 161421234) is methyl 2-[(1S,9R,16S,19S)-16-amino-19-tert-butyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;molecular hydrogen.

What is the SMILES notation for methyl 2-[(1S,9R,16S,19S)-16-amino-19-tert-butyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;molecular hydrogen?

The canonical SMILES for methyl 2-[(1S,9R,16S,19S)-16-amino-19-tert-butyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;molecular hydrogen is COC(=O)c1coc(-c2nc3oc2[C@@]24c5ccccc5N[C@@H]2Oc2ccc(cc24)C[C@H](C)C(=O)N[C@H]3C(C)(C)C)n1.COC(=O)c1coc(-c2nc3oc2[C@@]24c5ccccc5N[C@@H]2Oc2ccc(cc24)C[C@H](N)C(=O)N[C@H]3C(C)(C)C)n1.[H][H].

What is the InChIKey of methyl 2-[(1S,9R,16S,19S)-16-amino-19-tert-butyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;molecular hydrogen?

The InChIKey is VWTLOGZYDNQHFV-WBRZWKHJSA-N. The full InChI is InChI=1S/C31H30N4O6.C30H29N5O6.H2/c1-15-12-16-10-11-21-18(13-16)31(17-8-6-7-9-19(17)33-29(31)40-21)24-22(26-32-20(14-39-26)28(37)38-5)34-27(41-24)23(30(2,3)4)35-25(15)36;1-29(2,3)22-26-34-21(25-32-19(13-39-25)27(37)38-4)23(41-26)30-15-7-5-6-8-18(15)33-28(30)40-20-10-9-14(11-16(20)30)12-17(31)24(36)35-22;/h6-11,13-15,23,29,33H,12H2,1-5H3,(H,35,36);5-11,13,17,22,28,33H,12,31H2,1-4H3,(H,35,36);1H/t15-,23+,29+,31-;17-,22+,28+,30-;/m00./s1.

What are the key properties of methyl 2-[(1S,9R,16S,19S)-16-amino-19-tert-butyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;molecular hydrogen?

methyl 2-[(1S,9R,16S,19S)-16-amino-19-tert-butyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;molecular hydrogen has a molecular weight of 1112.21 g/mol, XLogP of 8.92, 4 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,9R,16S,19S)-16-amino-19-tert-butyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate;molecular hydrogen is sourced from PubChem (CID 161421234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).