tert-butyl (1S,13R,14S,17S,19S)-19-acetamido-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-6-carboxylate

C37H48N2O6 — CID 86753819

IUPACtert-butyl (1S,13R,14S,17S,19S)-19-acetamido-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-6-carboxylate
SMILESCC(=O)N[C@H]1CC[C@@]23Oc4c(c(OCc5ccccc5)cc5c4CN(C(=O)OC(C)(C)C)C5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C1(C)C
InChIInChI=1S/C37H48N2O6/c1-22-14-15-29-35(6,7)30(38-23(2)40)16-17-37(29)36(22,8)19-26-28(43-21-24-12-10-9-11-13-24)18-25-27(31(26)44-37)20-39(32(25)41)33(42)45-34(3,4)5/h9-13,18,22,29-30H,14-17,19-21H2,1-8H3,(H,38,40)/t22-,29-,30-,36+,37-/m0/s1
InChIKeyQGKCZRYCIOHHKE-XXNOTCSXSA-N
MW616.80 g/mol
LogP7.21
Rot. Bonds4

About tert-butyl (1S,13R,14S,17S,19S)-19-acetamido-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-6-carboxylate

tert-butyl (1S,13R,14S,17S,19S)-19-acetamido-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-6-carboxylate (PubChem CID 86753819) has the molecular formula C37H48N2O6 and a molecular weight of 616.80 g/mol. Its IUPAC name is tert-butyl (1S,13R,14S,17S,19S)-19-acetamido-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,13R,14S,17S,19S)-19-acetamido-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-6-carboxylate
PubChem CID86753819
Molecular FormulaC37H48N2O6
Molecular Weight616.80 g/mol
Exact Mass616.35
IUPAC Nametert-butyl (1S,13R,14S,17S,19S)-19-acetamido-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-6-carboxylate
SMILESCC(=O)N[C@H]1CC[C@@]23Oc4c(c(OCc5ccccc5)cc5c4CN(C(=O)OC(C)(C)C)C5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C1(C)C
InChIInChI=1S/C37H48N2O6/c1-22-14-15-29-35(6,7)30(38-23(2)40)16-17-37(29)36(22,8)19-26-28(43-21-24-12-10-9-11-13-24)18-25-27(31(26)44-37)20-39(32(25)41)33(42)45-34(3,4)5/h9-13,18,22,29-30H,14-17,19-21H2,1-8H3,(H,38,40)/t22-,29-,30-,36+,37-/m0/s1
InChIKeyQGKCZRYCIOHHKE-XXNOTCSXSA-N
XLogP7.21
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1S,13R,14S,17S,19S)-19-acetamido-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-6-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 tert-butyl (1S,13R,14S,17S,19S)-19-acetamido-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-6-carboxylate?
The IUPAC name of tert-butyl (1S,13R,14S,17S,19S)-19-acetamido-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-6-carboxylate (CID 86753819) is tert-butyl (1S,13R,14S,17S,19S)-19-acetamido-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-6-carboxylate.
What is the SMILES notation for tert-butyl (1S,13R,14S,17S,19S)-19-acetamido-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-6-carboxylate?
The canonical SMILES for tert-butyl (1S,13R,14S,17S,19S)-19-acetamido-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-6-carboxylate is CC(=O)N[C@H]1CC[C@@]23Oc4c(c(OCc5ccccc5)cc5c4CN(C(=O)OC(C)(C)C)C5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C1(C)C.
What is the InChIKey of tert-butyl (1S,13R,14S,17S,19S)-19-acetamido-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-6-carboxylate?
The InChIKey is QGKCZRYCIOHHKE-XXNOTCSXSA-N. The full InChI is InChI=1S/C37H48N2O6/c1-22-14-15-29-35(6,7)30(38-23(2)40)16-17-37(29)36(22,8)19-26-28(43-21-24-12-10-9-11-13-24)18-25-27(31(26)44-37)20-39(32(25)41)33(42)45-34(3,4)5/h9-13,18,22,29-30H,14-17,19-21H2,1-8H3,(H,38,40)/t22-,29-,30-,36+,37-/m0/s1.
What are the key properties of tert-butyl (1S,13R,14S,17S,19S)-19-acetamido-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-6-carboxylate?
tert-butyl (1S,13R,14S,17S,19S)-19-acetamido-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-6-carboxylate has a molecular weight of 616.80 g/mol, XLogP of 7.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,13R,14S,17S,19S)-19-acetamido-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-6-carboxylate is sourced from PubChem (CID 86753819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).