methyl 2-[(1S,16S,19S)-16-[(2-hydroxy-2-methylbutanoyl)amino]-17-oxo-19-propan-2-yl-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

C34H35N5O8 — CID 118327584

About methyl 2-[(1S,16S,19S)-16-[(2-hydroxy-2-methylbutanoyl)amino]-17-oxo-19-propan-2-yl-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,16S,19S)-16-[(2-hydroxy-2-methylbutanoyl)amino]-17-oxo-19-propan-2-yl-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 118327584) has the molecular formula C34H35N5O8 and a molecular weight of 641.68 g/mol. Its IUPAC name is methyl 2-[(1S,16S,19S)-16-[(2-hydroxy-2-methylbutanoyl)amino]-17-oxo-19-propan-2-yl-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-[(1S,16S,19S)-16-[(2-hydroxy-2-methylbutanoyl)amino]-17-oxo-19-propan-2-yl-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: 118327584
• Molecular Formula: C34H35N5O8
• Molecular Weight: 641.68 g/mol
• Exact Mass: 641.25
• IUPAC Name: methyl 2-[(1S,16S,19S)-16-[(2-hydroxy-2-methylbutanoyl)amino]-17-oxo-19-propan-2-yl-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: CCC(C)(O)C(=O)N[C@H]1Cc2ccc3c(c2)[C@@]2(c4ccccc4NC2O3)c2oc(nc2-c2nc(C(=O)OC)co2)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C34H35N5O8/c1-6-33(4,43)31(42)36-21-14-17-11-12-23-19(13-17)34(18-9-7-8-10-20(18)37-32(34)46-23)26-25(28-35-22(15-45-28)30(41)44-5)39-29(47-26)24(16(2)3)38-27(21)40/h7-13,15-16,21,24,32,37,43H,6,14H2,1-5H3,(H,36,42)(H,38,40)/t21-,24-,32?,33?,34-/m0/s1
• InChIKey: UCJWWOZBZKGOTC-MHQWTYCZSA-N
• XLogP: 3.61
• TPSA: 178.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.68
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,16S,19S)-16-[(2-hydroxy-2-methylbutanoyl)amino]-17-oxo-19-propan-2-yl-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-[(1S,16S,19S)-16-[(2-hydroxy-2-methylbutanoyl)amino]-17-oxo-19-propan-2-yl-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 118327584) is methyl 2-[(1S,16S,19S)-16-[(2-hydroxy-2-methylbutanoyl)amino]-17-oxo-19-propan-2-yl-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-[(1S,16S,19S)-16-[(2-hydroxy-2-methylbutanoyl)amino]-17-oxo-19-propan-2-yl-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-[(1S,16S,19S)-16-[(2-hydroxy-2-methylbutanoyl)amino]-17-oxo-19-propan-2-yl-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 CCC(C)(O)C(=O)N[C@H]1Cc2ccc3c(c2)[C@@]2(c4ccccc4NC2O3)c2oc(nc2-c2nc(C(=O)OC)co2)[C@H](C(C)C)NC1=O.

What is the InChIKey of methyl 2-[(1S,16S,19S)-16-[(2-hydroxy-2-methylbutanoyl)amino]-17-oxo-19-propan-2-yl-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 UCJWWOZBZKGOTC-MHQWTYCZSA-N. The full InChI is InChI=1S/C34H35N5O8/c1-6-33(4,43)31(42)36-21-14-17-11-12-23-19(13-17)34(18-9-7-8-10-20(18)37-32(34)46-23)26-25(28-35-22(15-45-28)30(41)44-5)39-29(47-26)24(16(2)3)38-27(21)40/h7-13,15-16,21,24,32,37,43H,6,14H2,1-5H3,(H,36,42)(H,38,40)/t21-,24-,32?,33?,34-/m0/s1.

What are the key properties of methyl 2-[(1S,16S,19S)-16-[(2-hydroxy-2-methylbutanoyl)amino]-17-oxo-19-propan-2-yl-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,16S,19S)-16-[(2-hydroxy-2-methylbutanoyl)amino]-17-oxo-19-propan-2-yl-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 641.68 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,16S,19S)-16-[(2-hydroxy-2-methylbutanoyl)amino]-17-oxo-19-propan-2-yl-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 118327584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).