[(5S)-2-methyl-5-(methylamino)hexan-2-yl] (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate

C25H44N2O3 — CID 146572220

IUPAC[(5S)-2-methyl-5-(methylamino)hexan-2-yl] (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)CC[C@H](C)NC)OC)N(C)Cc1ccccc1
InChIInChI=1S/C25H44N2O3/c1-9-19(2)24(27(7)18-21-13-11-10-12-14-21)22(29-8)17-23(28)30-25(4,5)16-15-20(3)26-6/h10-14,19-20,22,24,26H,9,15-18H2,1-8H3/t19-,20-,22+,24-/m0/s1
InChIKeyRMRYHXGDRRSGJM-QRVLJTFESA-N
MW420.64 g/mol
LogP4.65
Rot. Bonds14

About [(5S)-2-methyl-5-(methylamino)hexan-2-yl] (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate

[(5S)-2-methyl-5-(methylamino)hexan-2-yl] (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate (PubChem CID 146572220) has the molecular formula C25H44N2O3 and a molecular weight of 420.64 g/mol. Its IUPAC name is [(5S)-2-methyl-5-(methylamino)hexan-2-yl] (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate.

Molecular Properties

Compound Name[(5S)-2-methyl-5-(methylamino)hexan-2-yl] (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate
PubChem CID146572220
Molecular FormulaC25H44N2O3
Molecular Weight420.64 g/mol
Exact Mass420.34
IUPAC Name[(5S)-2-methyl-5-(methylamino)hexan-2-yl] (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)CC[C@H](C)NC)OC)N(C)Cc1ccccc1
InChIInChI=1S/C25H44N2O3/c1-9-19(2)24(27(7)18-21-13-11-10-12-14-21)22(29-8)17-23(28)30-25(4,5)16-15-20(3)26-6/h10-14,19-20,22,24,26H,9,15-18H2,1-8H3/t19-,20-,22+,24-/m0/s1
InChIKeyRMRYHXGDRRSGJM-QRVLJTFESA-N
XLogP4.65
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.64
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(5S)-2-methyl-5-(methylamino)hexan-2-yl] (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate with MolForge

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Related Compounds

tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate
CID 118577819
2,6-dimethylheptan-2-yl 2-phenylacetate
CID 154628411
methyl (3R)-3-[benzyl(methyl)amino]butanoate
CID 11680162
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
tert-butyl (3R,4S,5S)-4-[[(2S)-1-[[(2S,3R)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoate
CID 70980653
tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate
CID 89318075
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 142406782
tert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate
CID 130604556
2-methylundecan-2-yl 2-phenylacetate
CID 139889073
tert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate
CID 22862111
methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 148647459
methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155572646

Frequently Asked Questions

What is the IUPAC name of [(5S)-2-methyl-5-(methylamino)hexan-2-yl] (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate?
The IUPAC name of [(5S)-2-methyl-5-(methylamino)hexan-2-yl] (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate (CID 146572220) is [(5S)-2-methyl-5-(methylamino)hexan-2-yl] (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate.
What is the SMILES notation for [(5S)-2-methyl-5-(methylamino)hexan-2-yl] (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate?
The canonical SMILES for [(5S)-2-methyl-5-(methylamino)hexan-2-yl] (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)CC[C@H](C)NC)OC)N(C)Cc1ccccc1.
What is the InChIKey of [(5S)-2-methyl-5-(methylamino)hexan-2-yl] (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate?
The InChIKey is RMRYHXGDRRSGJM-QRVLJTFESA-N. The full InChI is InChI=1S/C25H44N2O3/c1-9-19(2)24(27(7)18-21-13-11-10-12-14-21)22(29-8)17-23(28)30-25(4,5)16-15-20(3)26-6/h10-14,19-20,22,24,26H,9,15-18H2,1-8H3/t19-,20-,22+,24-/m0/s1.
What are the key properties of [(5S)-2-methyl-5-(methylamino)hexan-2-yl] (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate?
[(5S)-2-methyl-5-(methylamino)hexan-2-yl] (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate has a molecular weight of 420.64 g/mol, XLogP of 4.65, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-methyl-5-(methylamino)hexan-2-yl] (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate is sourced from PubChem (CID 146572220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).