(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-(1,3-oxazol-2-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one

C34H39N3O4 — CID 69227162

IUPAC(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-(1,3-oxazol-2-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(c3)CCCCOc3cc(cc(-c4ncco4)c3)C(=O)N2)c1
InChIInChI=1S/C34H39N3O4/c1-23(2)27-11-6-10-26(16-27)21-35-22-32(38)31-17-25-9-5-8-24(15-25)7-3-4-13-40-30-19-28(33(39)37-31)18-29(20-30)34-36-12-14-41-34/h5-6,8-12,14-16,18-20,23,31-32,35,38H,3-4,7,13,17,21-22H2,1-2H3,(H,37,39)/t31-,32+/m0/s1
InChIKeyAURCOEMWMOIYLM-AJQTZOPKSA-N
MW553.70 g/mol
LogP5.67
Rot. Bonds7

About (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-(1,3-oxazol-2-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one

(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-(1,3-oxazol-2-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one (PubChem CID 69227162) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-(1,3-oxazol-2-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one.

Molecular Properties

Compound Name(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-(1,3-oxazol-2-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one
PubChem CID69227162
Molecular FormulaC34H39N3O4
Molecular Weight553.70 g/mol
Exact Mass553.29
IUPAC Name(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-(1,3-oxazol-2-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(c3)CCCCOc3cc(cc(-c4ncco4)c3)C(=O)N2)c1
InChIInChI=1S/C34H39N3O4/c1-23(2)27-11-6-10-26(16-27)21-35-22-32(38)31-17-25-9-5-8-24(15-25)7-3-4-13-40-30-19-28(33(39)37-31)18-29(20-30)34-36-12-14-41-34/h5-6,8-12,14-16,18-20,23,31-32,35,38H,3-4,7,13,17,21-22H2,1-2H3,(H,37,39)/t31-,32+/m0/s1
InChIKeyAURCOEMWMOIYLM-AJQTZOPKSA-N
XLogP5.67
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-(1,3-oxazol-2-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-(1,3-oxazol-2-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one?
The IUPAC name of (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-(1,3-oxazol-2-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one (CID 69227162) is (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-(1,3-oxazol-2-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one.
What is the SMILES notation for (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-(1,3-oxazol-2-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one?
The canonical SMILES for (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-(1,3-oxazol-2-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one is CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(c3)CCCCOc3cc(cc(-c4ncco4)c3)C(=O)N2)c1.
What is the InChIKey of (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-(1,3-oxazol-2-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one?
The InChIKey is AURCOEMWMOIYLM-AJQTZOPKSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-23(2)27-11-6-10-26(16-27)21-35-22-32(38)31-17-25-9-5-8-24(15-25)7-3-4-13-40-30-19-28(33(39)37-31)18-29(20-30)34-36-12-14-41-34/h5-6,8-12,14-16,18-20,23,31-32,35,38H,3-4,7,13,17,21-22H2,1-2H3,(H,37,39)/t31-,32+/m0/s1.
What are the key properties of (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-(1,3-oxazol-2-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one?
(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-(1,3-oxazol-2-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one has a molecular weight of 553.70 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-(1,3-oxazol-2-yl)-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one is sourced from PubChem (CID 69227162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).