methyl 2-[(9S,16S,19S)-19-tert-butyl-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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

C35H37N5O8 — CID 70675358

About methyl 2-[(9S,16S,19S)-19-tert-butyl-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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-[(9S,16S,19S)-19-tert-butyl-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 (PubChem CID 70675358) has the molecular formula C35H37N5O8 and a molecular weight of 655.71 g/mol. Its IUPAC name is methyl 2-[(9S,16S,19S)-19-tert-butyl-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 Properties

• Compound Name: methyl 2-[(9S,16S,19S)-19-tert-butyl-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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
• PubChem CID: 70675358
• Molecular Formula: C35H37N5O8
• Molecular Weight: 655.71 g/mol
• Exact Mass: 655.26
• IUPAC Name: methyl 2-[(9S,16S,19S)-19-tert-butyl-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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
• SMILES: COC(=O)c1coc(-c2nc3oc2C24c5ccccc5N[C@H]2Oc2ccc(cc24)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1
• InChI: InChI=1S/C35H37N5O8/c1-16(2)25(41)29(43)36-21-14-17-11-12-23-19(13-17)35(18-9-7-8-10-20(18)38-33(35)47-23)27-24(30-37-22(15-46-30)32(44)45-6)39-31(48-27)26(34(3,4)5)40-28(21)42/h7-13,15-16,21,25-26,33,38,41H,14H2,1-6H3,(H,36,43)(H,40,42)/t21-,25-,26+,33-,35?/m0/s1
• InChIKey: CGAAQXPPIOHFNN-CKSHEKGRSA-N
• XLogP: 3.86
• TPSA: 178.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.71
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S,16S,19S)-19-tert-butyl-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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?

The IUPAC name of methyl 2-[(9S,16S,19S)-19-tert-butyl-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 (CID 70675358) is methyl 2-[(9S,16S,19S)-19-tert-butyl-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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.

What is the SMILES notation for methyl 2-[(9S,16S,19S)-19-tert-butyl-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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?

The canonical SMILES for methyl 2-[(9S,16S,19S)-19-tert-butyl-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 is COC(=O)c1coc(-c2nc3oc2C24c5ccccc5N[C@H]2Oc2ccc(cc24)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1.

What is the InChIKey of methyl 2-[(9S,16S,19S)-19-tert-butyl-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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?

The InChIKey is CGAAQXPPIOHFNN-CKSHEKGRSA-N. The full InChI is InChI=1S/C35H37N5O8/c1-16(2)25(41)29(43)36-21-14-17-11-12-23-19(13-17)35(18-9-7-8-10-20(18)38-33(35)47-23)27-24(30-37-22(15-46-30)32(44)45-6)39-31(48-27)26(34(3,4)5)40-28(21)42/h7-13,15-16,21,25-26,33,38,41H,14H2,1-6H3,(H,36,43)(H,40,42)/t21-,25-,26+,33-,35?/m0/s1.

What are the key properties of methyl 2-[(9S,16S,19S)-19-tert-butyl-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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-[(9S,16S,19S)-19-tert-butyl-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 has a molecular weight of 655.71 g/mol, XLogP of 3.86, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S,16S,19S)-19-tert-butyl-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 is sourced from PubChem (CID 70675358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).