methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,16-dioxo-1-propan-2-yl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate

C32H39N5O8 — CID 156800163

IUPACmethyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,16-dioxo-1-propan-2-yl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(-c2nc3oc2[C@@]2(C(C)C)C(=O)Nc4ccc(cc42)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1
InChIInChI=1S/C32H39N5O8/c1-14(2)22(38)26(40)33-19-12-16-9-10-18-17(11-16)32(15(3)4,30(42)35-18)24-21(27-34-20(13-44-27)29(41)43-8)36-28(45-24)23(31(5,6)7)37-25(19)39/h9-11,13-15,19,22-23,38H,12H2,1-8H3,(H,33,40)(H,35,42)(H,37,39)/t19-,22-,23+,32-/m0/s1
InChIKeyAYXGCMRIIGOTIO-DFIPIFJQSA-N
MW621.69 g/mol
LogP3.27
Rot. Bonds6

About methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,16-dioxo-1-propan-2-yl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate

methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,16-dioxo-1-propan-2-yl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate (PubChem CID 156800163) has the molecular formula C32H39N5O8 and a molecular weight of 621.69 g/mol. Its IUPAC name is methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,16-dioxo-1-propan-2-yl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,16-dioxo-1-propan-2-yl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate
PubChem CID156800163
Molecular FormulaC32H39N5O8
Molecular Weight621.69 g/mol
Exact Mass621.28
IUPAC Namemethyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,16-dioxo-1-propan-2-yl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(-c2nc3oc2[C@@]2(C(C)C)C(=O)Nc4ccc(cc42)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1
InChIInChI=1S/C32H39N5O8/c1-14(2)22(38)26(40)33-19-12-16-9-10-18-17(11-16)32(15(3)4,30(42)35-18)24-21(27-34-20(13-44-27)29(41)43-8)36-28(45-24)23(31(5,6)7)37-25(19)39/h9-11,13-15,19,22-23,38H,12H2,1-8H3,(H,33,40)(H,35,42)(H,37,39)/t19-,22-,23+,32-/m0/s1
InChIKeyAYXGCMRIIGOTIO-DFIPIFJQSA-N
XLogP3.27
TPSA185.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.69
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,16-dioxo-1-propan-2-yl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,16-dioxo-1-propan-2-yl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,16-dioxo-1-propan-2-yl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate (CID 156800163) is methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,16-dioxo-1-propan-2-yl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,16-dioxo-1-propan-2-yl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,16-dioxo-1-propan-2-yl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(-c2nc3oc2[C@@]2(C(C)C)C(=O)Nc4ccc(cc42)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-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,16-dioxo-1-propan-2-yl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate?
The InChIKey is AYXGCMRIIGOTIO-DFIPIFJQSA-N. The full InChI is InChI=1S/C32H39N5O8/c1-14(2)22(38)26(40)33-19-12-16-9-10-18-17(11-16)32(15(3)4,30(42)35-18)24-21(27-34-20(13-44-27)29(41)43-8)36-28(45-24)23(31(5,6)7)37-25(19)39/h9-11,13-15,19,22-23,38H,12H2,1-8H3,(H,33,40)(H,35,42)(H,37,39)/t19-,22-,23+,32-/m0/s1.
What are the key properties of methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,16-dioxo-1-propan-2-yl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate?
methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,16-dioxo-1-propan-2-yl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 621.69 g/mol, XLogP of 3.27, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,16-dioxo-1-propan-2-yl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 156800163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).