tert-butyl 2-[(16S,19S)-16-[[(2S)-2-hydroxy-3-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

C37H41N5O8 — CID 70912032

IUPACtert-butyl 2-[(16S,19S)-16-[[(2S)-2-hydroxy-3-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
SMILESCC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4NC2O3)c2oc(nc2-c2nc(C(=O)OC(C)(C)C)co2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C37H41N5O8/c1-17(2)26-33-42-27(32-39-24(16-47-32)34(46)50-36(5,6)7)29(49-33)37-20-10-8-9-11-22(20)40-35(37)48-25-13-12-19(14-21(25)37)15-23(30(44)41-26)38-31(45)28(43)18(3)4/h8-14,16-18,23,26,28,35,40,43H,15H2,1-7H3,(H,38,45)(H,41,44)/t23-,26-,28-,35?,37?/m0/s1
InChIKeyUXUJASYEVDYYIJ-FMUNTROUSA-N
MW683.76 g/mol
LogP4.63
Rot. Bonds6

About tert-butyl 2-[(16S,19S)-16-[[(2S)-2-hydroxy-3-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

tert-butyl 2-[(16S,19S)-16-[[(2S)-2-hydroxy-3-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 70912032) has the molecular formula C37H41N5O8 and a molecular weight of 683.76 g/mol. Its IUPAC name is tert-butyl 2-[(16S,19S)-16-[[(2S)-2-hydroxy-3-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 Nametert-butyl 2-[(16S,19S)-16-[[(2S)-2-hydroxy-3-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 CID70912032
Molecular FormulaC37H41N5O8
Molecular Weight683.76 g/mol
Exact Mass683.30
IUPAC Nametert-butyl 2-[(16S,19S)-16-[[(2S)-2-hydroxy-3-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
SMILESCC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4NC2O3)c2oc(nc2-c2nc(C(=O)OC(C)(C)C)co2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C37H41N5O8/c1-17(2)26-33-42-27(32-39-24(16-47-32)34(46)50-36(5,6)7)29(49-33)37-20-10-8-9-11-22(20)40-35(37)48-25-13-12-19(14-21(25)37)15-23(30(44)41-26)38-31(45)28(43)18(3)4/h8-14,16-18,23,26,28,35,40,43H,15H2,1-7H3,(H,38,45)(H,41,44)/t23-,26-,28-,35?,37?/m0/s1
InChIKeyUXUJASYEVDYYIJ-FMUNTROUSA-N
XLogP4.63
TPSA178.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.76
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-[(16S,19S)-16-[[(2S)-2-hydroxy-3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(16S,19S)-16-[[(2S)-2-hydroxy-3-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 tert-butyl 2-[(16S,19S)-16-[[(2S)-2-hydroxy-3-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 70912032) is tert-butyl 2-[(16S,19S)-16-[[(2S)-2-hydroxy-3-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 tert-butyl 2-[(16S,19S)-16-[[(2S)-2-hydroxy-3-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 tert-butyl 2-[(16S,19S)-16-[[(2S)-2-hydroxy-3-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 CC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4NC2O3)c2oc(nc2-c2nc(C(=O)OC(C)(C)C)co2)[C@H](C(C)C)NC1=O.
What is the InChIKey of tert-butyl 2-[(16S,19S)-16-[[(2S)-2-hydroxy-3-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 UXUJASYEVDYYIJ-FMUNTROUSA-N. The full InChI is InChI=1S/C37H41N5O8/c1-17(2)26-33-42-27(32-39-24(16-47-32)34(46)50-36(5,6)7)29(49-33)37-20-10-8-9-11-22(20)40-35(37)48-25-13-12-19(14-21(25)37)15-23(30(44)41-26)38-31(45)28(43)18(3)4/h8-14,16-18,23,26,28,35,40,43H,15H2,1-7H3,(H,38,45)(H,41,44)/t23-,26-,28-,35?,37?/m0/s1.
What are the key properties of tert-butyl 2-[(16S,19S)-16-[[(2S)-2-hydroxy-3-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?
tert-butyl 2-[(16S,19S)-16-[[(2S)-2-hydroxy-3-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 683.76 g/mol, XLogP of 4.63, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(16S,19S)-16-[[(2S)-2-hydroxy-3-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 70912032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).