(2S)-N-[(1S,6S,9S)-6-tert-butyl-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]-2-hydroxy-3-methylbutanamide

C34H37N5O7 — CID 156562967

IUPAC(2S)-N-[(1S,6S,9S)-6-tert-butyl-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)[C@](c2ccccc2)(C(=O)N3)c2oc(nc2-c2nc(CO)co2)[C@H](C(C)(C)C)NC1=O
InChIInChI=1S/C34H37N5O7/c1-17(2)25(41)29(43)36-23-14-18-11-12-22-21(13-18)34(32(44)37-22,19-9-7-6-8-10-19)27-24(30-35-20(15-40)16-45-30)38-31(46-27)26(33(3,4)5)39-28(23)42/h6-13,16-17,23,25-26,40-41H,14-15H2,1-5H3,(H,36,43)(H,37,44)(H,39,42)/t23-,25-,26+,34-/m0/s1
InChIKeyLPYIDJKNQLVPMJ-NUJAKWNRSA-N
MW627.70 g/mol
LogP3.37
Rot. Bonds6

About (2S)-N-[(1S,6S,9S)-6-tert-butyl-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]-2-hydroxy-3-methylbutanamide

(2S)-N-[(1S,6S,9S)-6-tert-butyl-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]-2-hydroxy-3-methylbutanamide (PubChem CID 156562967) has the molecular formula C34H37N5O7 and a molecular weight of 627.70 g/mol. Its IUPAC name is (2S)-N-[(1S,6S,9S)-6-tert-butyl-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(1S,6S,9S)-6-tert-butyl-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]-2-hydroxy-3-methylbutanamide
PubChem CID156562967
Molecular FormulaC34H37N5O7
Molecular Weight627.70 g/mol
Exact Mass627.27
IUPAC Name(2S)-N-[(1S,6S,9S)-6-tert-butyl-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)[C@](c2ccccc2)(C(=O)N3)c2oc(nc2-c2nc(CO)co2)[C@H](C(C)(C)C)NC1=O
InChIInChI=1S/C34H37N5O7/c1-17(2)25(41)29(43)36-23-14-18-11-12-22-21(13-18)34(32(44)37-22,19-9-7-6-8-10-19)27-24(30-35-20(15-40)16-45-30)38-31(46-27)26(33(3,4)5)39-28(23)42/h6-13,16-17,23,25-26,40-41H,14-15H2,1-5H3,(H,36,43)(H,37,44)(H,39,42)/t23-,25-,26+,34-/m0/s1
InChIKeyLPYIDJKNQLVPMJ-NUJAKWNRSA-N
XLogP3.37
TPSA179.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.70
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(1S,6S,9S)-6-tert-butyl-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]-2-hydroxy-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,6S,9S)-6-tert-butyl-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]-2-hydroxy-3-methylbutanamide?
The IUPAC name of (2S)-N-[(1S,6S,9S)-6-tert-butyl-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]-2-hydroxy-3-methylbutanamide (CID 156562967) is (2S)-N-[(1S,6S,9S)-6-tert-butyl-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]-2-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(1S,6S,9S)-6-tert-butyl-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]-2-hydroxy-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(1S,6S,9S)-6-tert-butyl-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]-2-hydroxy-3-methylbutanamide is CC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)[C@](c2ccccc2)(C(=O)N3)c2oc(nc2-c2nc(CO)co2)[C@H](C(C)(C)C)NC1=O.
What is the InChIKey of (2S)-N-[(1S,6S,9S)-6-tert-butyl-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]-2-hydroxy-3-methylbutanamide?
The InChIKey is LPYIDJKNQLVPMJ-NUJAKWNRSA-N. The full InChI is InChI=1S/C34H37N5O7/c1-17(2)25(41)29(43)36-23-14-18-11-12-22-21(13-18)34(32(44)37-22,19-9-7-6-8-10-19)27-24(30-35-20(15-40)16-45-30)38-31(46-27)26(33(3,4)5)39-28(23)42/h6-13,16-17,23,25-26,40-41H,14-15H2,1-5H3,(H,36,43)(H,37,44)(H,39,42)/t23-,25-,26+,34-/m0/s1.
What are the key properties of (2S)-N-[(1S,6S,9S)-6-tert-butyl-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]-2-hydroxy-3-methylbutanamide?
(2S)-N-[(1S,6S,9S)-6-tert-butyl-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]-2-hydroxy-3-methylbutanamide has a molecular weight of 627.70 g/mol, XLogP of 3.37, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,6S,9S)-6-tert-butyl-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 156562967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).