(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one

C34H42N2O6 — CID 69226666

IUPAC(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
SMILESCC(=O)COc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCO2
InChIInChI=1S/C34H42N2O6/c1-23(2)27-10-6-9-26(14-27)20-35-21-33(38)32-16-25-8-7-11-29(15-25)40-12-4-5-13-41-30-17-28(34(39)36-32)18-31(19-30)42-22-24(3)37/h6-11,14-15,17-19,23,32-33,35,38H,4-5,12-13,16,20-22H2,1-3H3,(H,36,39)/t32-,33+/m0/s1
InChIKeyMKUSLLRHQBCOIB-JHOUSYSJSA-N
MW574.72 g/mol
LogP4.82
Rot. Bonds9

About (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one

(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one (PubChem CID 69226666) has the molecular formula C34H42N2O6 and a molecular weight of 574.72 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one.

Molecular Properties

Compound Name(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
PubChem CID69226666
Molecular FormulaC34H42N2O6
Molecular Weight574.72 g/mol
Exact Mass574.30
IUPAC Name(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
SMILESCC(=O)COc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCO2
InChIInChI=1S/C34H42N2O6/c1-23(2)27-10-6-9-26(14-27)20-35-21-33(38)32-16-25-8-7-11-29(15-25)40-12-4-5-13-41-30-17-28(34(39)36-32)18-31(19-30)42-22-24(3)37/h6-11,14-15,17-19,23,32-33,35,38H,4-5,12-13,16,20-22H2,1-3H3,(H,36,39)/t32-,33+/m0/s1
InChIKeyMKUSLLRHQBCOIB-JHOUSYSJSA-N
XLogP4.82
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one with MolForge

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Related Compounds

3-[({(1s,2r)-1-Benzyl-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}amino)(Hydroxy)methyl]-N,N-Dipropylbenzamide
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CID 25190482
3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)butan-2-yl]benzamide
CID 25190483
(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 69227323
1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 71520763
N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide
CID 10462501
N1-((2S,3R)-4-(3-methoxybenzylamino)-3-hydroxy-1-phenylbutan-2-yl)-5-methyl-N3,N3-dipropylisophthalamide
CID 44426031
N1-{(1S,2R)-1-Benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl)-N3,N3-dipropyl-1,3,5-benzenetricarboxamide
CID 44426032
N1-((2S,3R)-4-(3-methoxybenzylamino)-3-hydroxy-1-phenylbutan-2-yl)-N3,N3,N5,N5-tetrapropylbenzene-1,3,5-tricarboxamide
CID 44426041
N1-((2S,3R)-4-(3-methoxybenzylamino)-3-hydroxy-1-phenylbutan-2-yl)-N3,N3-dimethyl-N5,N5-dipropylbenzene-1,3,5-tricarboxamide
CID 44426048
ethyl 3-(((2S,3R)-4-(3-methoxybenzylamino)-3-hydroxy-1-phenylbutan-2-yl)carbamoyl)-5-(dipropylcarbamoyl)benzoate
CID 44426051

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
The IUPAC name of (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one (CID 69226666) is (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one.
What is the SMILES notation for (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
The canonical SMILES for (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one is CC(=O)COc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCO2.
What is the InChIKey of (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
The InChIKey is MKUSLLRHQBCOIB-JHOUSYSJSA-N. The full InChI is InChI=1S/C34H42N2O6/c1-23(2)27-10-6-9-26(14-27)20-35-21-33(38)32-16-25-8-7-11-29(15-25)40-12-4-5-13-41-30-17-28(34(39)36-32)18-31(19-30)42-22-24(3)37/h6-11,14-15,17-19,23,32-33,35,38H,4-5,12-13,16,20-22H2,1-3H3,(H,36,39)/t32-,33+/m0/s1.
What are the key properties of (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one has a molecular weight of 574.72 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one is sourced from PubChem (CID 69226666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).