propan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[2-(1,4-dioxan-2-yl)ethyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-hydroxybutanoate

C31H43N3O6 — CID 145155095

IUPACpropan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[2-(1,4-dioxan-2-yl)ethyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-hydroxybutanoate
SMILESCc1cc(C2=Nc3cc(CN[C@H](C(=O)OC(C)C)[C@@H](C)O)ccc3CCC2CCC2COCCO2)cn(C)c1=O
InChIInChI=1S/C31H43N3O6/c1-19(2)40-31(37)28(21(4)35)32-16-22-6-7-23-8-9-24(10-11-26-18-38-12-13-39-26)29(33-27(23)15-22)25-14-20(3)30(36)34(5)17-25/h6-7,14-15,17,19,21,24,26,28,32,35H,8-13,16,18H2,1-5H3/t21-,24?,26?,28+/m1/s1
InChIKeyYWKWQSHAMSGEHL-USKYPORHSA-N
MW553.70 g/mol
LogP3.36
Rot. Bonds10

About propan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[2-(1,4-dioxan-2-yl)ethyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-hydroxybutanoate

propan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[2-(1,4-dioxan-2-yl)ethyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-hydroxybutanoate (PubChem CID 145155095) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is propan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[2-(1,4-dioxan-2-yl)ethyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[2-(1,4-dioxan-2-yl)ethyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-hydroxybutanoate
PubChem CID145155095
Molecular FormulaC31H43N3O6
Molecular Weight553.70 g/mol
Exact Mass553.32
IUPAC Namepropan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[2-(1,4-dioxan-2-yl)ethyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-hydroxybutanoate
SMILESCc1cc(C2=Nc3cc(CN[C@H](C(=O)OC(C)C)[C@@H](C)O)ccc3CCC2CCC2COCCO2)cn(C)c1=O
InChIInChI=1S/C31H43N3O6/c1-19(2)40-31(37)28(21(4)35)32-16-22-6-7-23-8-9-24(10-11-26-18-38-12-13-39-26)29(33-27(23)15-22)25-14-20(3)30(36)34(5)17-25/h6-7,14-15,17,19,21,24,26,28,32,35H,8-13,16,18H2,1-5H3/t21-,24?,26?,28+/m1/s1
InChIKeyYWKWQSHAMSGEHL-USKYPORHSA-N
XLogP3.36
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze propan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[2-(1,4-dioxan-2-yl)ethyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-hydroxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[2-(1,4-dioxan-2-yl)ethyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-hydroxybutanoate?
The IUPAC name of propan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[2-(1,4-dioxan-2-yl)ethyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-hydroxybutanoate (CID 145155095) is propan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[2-(1,4-dioxan-2-yl)ethyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-hydroxybutanoate.
What is the SMILES notation for propan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[2-(1,4-dioxan-2-yl)ethyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-hydroxybutanoate?
The canonical SMILES for propan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[2-(1,4-dioxan-2-yl)ethyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-hydroxybutanoate is Cc1cc(C2=Nc3cc(CN[C@H](C(=O)OC(C)C)[C@@H](C)O)ccc3CCC2CCC2COCCO2)cn(C)c1=O.
What is the InChIKey of propan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[2-(1,4-dioxan-2-yl)ethyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-hydroxybutanoate?
The InChIKey is YWKWQSHAMSGEHL-USKYPORHSA-N. The full InChI is InChI=1S/C31H43N3O6/c1-19(2)40-31(37)28(21(4)35)32-16-22-6-7-23-8-9-24(10-11-26-18-38-12-13-39-26)29(33-27(23)15-22)25-14-20(3)30(36)34(5)17-25/h6-7,14-15,17,19,21,24,26,28,32,35H,8-13,16,18H2,1-5H3/t21-,24?,26?,28+/m1/s1.
What are the key properties of propan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[2-(1,4-dioxan-2-yl)ethyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-hydroxybutanoate?
propan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[2-(1,4-dioxan-2-yl)ethyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 553.70 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[2-(1,4-dioxan-2-yl)ethyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 145155095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).