methyl 2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-1,3-oxazole-4-carboxylate

C38H34BrN5O8 — CID 59187578

About methyl 2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-1,3-oxazole-4-carboxylate

methyl 2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-1,3-oxazole-4-carboxylate (PubChem CID 59187578) has the molecular formula C38H34BrN5O8 and a molecular weight of 768.62 g/mol. Its IUPAC name is methyl 2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-1,3-oxazole-4-carboxylate
• PubChem CID: 59187578
• Molecular Formula: C38H34BrN5O8
• Molecular Weight: 768.62 g/mol
• Exact Mass: 767.16
• IUPAC Name: methyl 2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-1,3-oxazole-4-carboxylate
• SMILES: COC(=O)c1nc(-c2nc3oc2C24c5cc(ccc5O[C@@H]2Nc2c(Br)cccc24)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@H]3C(C)C)oc1C
• InChI: InChI=1S/C38H34BrN5O8/c1-18(2)27-33-43-30(34-42-28(19(3)50-34)35(46)48-4)31(52-33)38-22-11-8-12-24(39)29(22)44-36(38)51-26-14-13-21(15-23(26)38)16-25(32(45)41-27)40-37(47)49-17-20-9-6-5-7-10-20/h5-15,18,25,27,36,44H,16-17H2,1-4H3,(H,40,47)(H,41,45)/t25-,27-,36-,38?/m0/s1
• InChIKey: MAVYQMQGBDXLNH-AKHKWIKBSA-N
• XLogP: 6.33
• TPSA: 167.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.62
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-1,3-oxazole-4-carboxylate?

The IUPAC name of methyl 2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-1,3-oxazole-4-carboxylate (CID 59187578) is methyl 2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-1,3-oxazole-4-carboxylate.

What is the SMILES notation for methyl 2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-1,3-oxazole-4-carboxylate?

The canonical SMILES for methyl 2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-1,3-oxazole-4-carboxylate is COC(=O)c1nc(-c2nc3oc2C24c5cc(ccc5O[C@@H]2Nc2c(Br)cccc24)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@H]3C(C)C)oc1C.

What is the InChIKey of methyl 2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-1,3-oxazole-4-carboxylate?

The InChIKey is MAVYQMQGBDXLNH-AKHKWIKBSA-N. The full InChI is InChI=1S/C38H34BrN5O8/c1-18(2)27-33-43-30(34-42-28(19(3)50-34)35(46)48-4)31(52-33)38-22-11-8-12-24(39)29(22)44-36(38)51-26-14-13-21(15-23(26)38)16-25(32(45)41-27)40-37(47)49-17-20-9-6-5-7-10-20/h5-15,18,25,27,36,44H,16-17H2,1-4H3,(H,40,47)(H,41,45)/t25-,27-,36-,38?/m0/s1.

What are the key properties of methyl 2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-1,3-oxazole-4-carboxylate?

methyl 2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-1,3-oxazole-4-carboxylate has a molecular weight of 768.62 g/mol, XLogP of 6.33, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 59187578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).