methyl 5-hexyl-2-[(1S,16S,19S)-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate

C43H45N5O8 — CID 118327578

About methyl 5-hexyl-2-[(1S,16S,19S)-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate

methyl 5-hexyl-2-[(1S,16S,19S)-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate (PubChem CID 118327578) has the molecular formula C43H45N5O8 and a molecular weight of 759.86 g/mol. Its IUPAC name is methyl 5-hexyl-2-[(1S,16S,19S)-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-hexyl-2-[(1S,16S,19S)-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate
• PubChem CID: 118327578
• Molecular Formula: C43H45N5O8
• Molecular Weight: 759.86 g/mol
• Exact Mass: 759.33
• IUPAC Name: methyl 5-hexyl-2-[(1S,16S,19S)-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate
• SMILES: CCCCCCc1oc(-c2nc3oc2[C@@]24c5ccccc5NC2Oc2ccc(cc24)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@H]3C(C)C)nc1C(=O)OC
• InChI: InChI=1S/C43H45N5O8/c1-5-6-7-11-18-32-34(40(50)52-4)47-39(54-32)35-36-43-27-16-12-13-17-29(27)44-41(43)55-31-20-19-26(21-28(31)43)22-30(37(49)46-33(24(2)3)38(48-35)56-36)45-42(51)53-23-25-14-9-8-10-15-25/h8-10,12-17,19-21,24,30,33,41,44H,5-7,11,18,22-23H2,1-4H3,(H,45,51)(H,46,49)/t30-,33-,41?,43-/m0/s1
• InChIKey: ONXAKYXMMBQPEB-JEVGHVFZSA-N
• XLogP: 7.38
• TPSA: 167.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.86
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-hexyl-2-[(1S,16S,19S)-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?

The IUPAC name of methyl 5-hexyl-2-[(1S,16S,19S)-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate (CID 118327578) is methyl 5-hexyl-2-[(1S,16S,19S)-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate.

What is the SMILES notation for methyl 5-hexyl-2-[(1S,16S,19S)-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?

The canonical SMILES for methyl 5-hexyl-2-[(1S,16S,19S)-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate is CCCCCCc1oc(-c2nc3oc2[C@@]24c5ccccc5NC2Oc2ccc(cc24)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@H]3C(C)C)nc1C(=O)OC.

What is the InChIKey of methyl 5-hexyl-2-[(1S,16S,19S)-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?

The InChIKey is ONXAKYXMMBQPEB-JEVGHVFZSA-N. The full InChI is InChI=1S/C43H45N5O8/c1-5-6-7-11-18-32-34(40(50)52-4)47-39(54-32)35-36-43-27-16-12-13-17-29(27)44-41(43)55-31-20-19-26(21-28(31)43)22-30(37(49)46-33(24(2)3)38(48-35)56-36)45-42(51)53-23-25-14-9-8-10-15-25/h8-10,12-17,19-21,24,30,33,41,44H,5-7,11,18,22-23H2,1-4H3,(H,45,51)(H,46,49)/t30-,33-,41?,43-/m0/s1.

What are the key properties of methyl 5-hexyl-2-[(1S,16S,19S)-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?

methyl 5-hexyl-2-[(1S,16S,19S)-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 759.86 g/mol, XLogP of 7.38, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-hexyl-2-[(1S,16S,19S)-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 118327578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).