(10S,13S)-13-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione

C30H43N3O4 — CID 67375400

IUPAC(10S,13S)-13-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1
InChIInChI=1S/C30H43N3O4/c1-21(2)25-12-8-11-24(16-25)19-31-20-28(34)27-18-23-10-9-13-26(17-23)37-15-7-5-6-14-29(35)33(4)22(3)30(36)32-27/h8-13,16-17,21-22,27-28,31,34H,5-7,14-15,18-20H2,1-4H3,(H,32,36)/t22-,27-,28+/m0/s1
InChIKeyFUURZWWGPRBEOS-QLCOJLISSA-N
MW509.69 g/mol
LogP3.79
Rot. Bonds6

About (10S,13S)-13-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione

(10S,13S)-13-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione (PubChem CID 67375400) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is (10S,13S)-13-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione.

Molecular Properties

Compound Name(10S,13S)-13-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
PubChem CID67375400
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Name(10S,13S)-13-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1
InChIInChI=1S/C30H43N3O4/c1-21(2)25-12-8-11-24(16-25)19-31-20-28(34)27-18-23-10-9-13-26(17-23)37-15-7-5-6-14-29(35)33(4)22(3)30(36)32-27/h8-13,16-17,21-22,27-28,31,34H,5-7,14-15,18-20H2,1-4H3,(H,32,36)/t22-,27-,28+/m0/s1
InChIKeyFUURZWWGPRBEOS-QLCOJLISSA-N
XLogP3.79
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (10S,13S)-13-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13S)-13-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?
The IUPAC name of (10S,13S)-13-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione (CID 67375400) is (10S,13S)-13-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione.
What is the SMILES notation for (10S,13S)-13-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?
The canonical SMILES for (10S,13S)-13-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione is CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1.
What is the InChIKey of (10S,13S)-13-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?
The InChIKey is FUURZWWGPRBEOS-QLCOJLISSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-21(2)25-12-8-11-24(16-25)19-31-20-28(34)27-18-23-10-9-13-26(17-23)37-15-7-5-6-14-29(35)33(4)22(3)30(36)32-27/h8-13,16-17,21-22,27-28,31,34H,5-7,14-15,18-20H2,1-4H3,(H,32,36)/t22-,27-,28+/m0/s1.
What are the key properties of (10S,13S)-13-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?
(10S,13S)-13-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione has a molecular weight of 509.69 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-13-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione is sourced from PubChem (CID 67375400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).