tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate

C25H49N3O5 — CID 142406782

IUPACtert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)C(NC)C(C)C)C(C)C
InChIInChI=1S/C25H49N3O5/c1-13-17(6)22(18(32-12)14-19(29)33-25(7,8)9)28(11)24(31)21(16(4)5)27-23(30)20(26-10)15(2)3/h15-18,20-22,26H,13-14H2,1-12H3,(H,27,30)/t17-,18+,20?,21-,22-/m0/s1
InChIKeyYIOXRLRLXKMXJG-OSUGSUFTSA-N
MW471.68 g/mol
LogP2.99
Rot. Bonds13

About tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate

tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate (PubChem CID 142406782) has the molecular formula C25H49N3O5 and a molecular weight of 471.68 g/mol. Its IUPAC name is tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate
PubChem CID142406782
Molecular FormulaC25H49N3O5
Molecular Weight471.68 g/mol
Exact Mass471.37
IUPAC Nametert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)C(NC)C(C)C)C(C)C
InChIInChI=1S/C25H49N3O5/c1-13-17(6)22(18(32-12)14-19(29)33-25(7,8)9)28(11)24(31)21(16(4)5)27-23(30)20(26-10)15(2)3/h15-18,20-22,26H,13-14H2,1-12H3,(H,27,30)/t17-,18+,20?,21-,22-/m0/s1
InChIKeyYIOXRLRLXKMXJG-OSUGSUFTSA-N
XLogP2.99
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.68
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate with MolForge

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Related Compounds

tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 10390669
(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 134458776
3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid
CID 123803754
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate
CID 118577819
(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hexanamide
CID 174352618
3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(methylamino)butanoyl]amino]heptanamide
CID 135182285
(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoic acid
CID 164953869
ethyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoate
CID 118543734
methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 148647459
tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate
CID 89318075
(2S)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide
CID 130443240
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 146429033

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate?
The IUPAC name of 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) is tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate.
What is the SMILES notation for tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate?
The canonical SMILES for tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)C(NC)C(C)C)C(C)C.
What is the InChIKey of tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate?
The InChIKey is YIOXRLRLXKMXJG-OSUGSUFTSA-N. The full InChI is InChI=1S/C25H49N3O5/c1-13-17(6)22(18(32-12)14-19(29)33-25(7,8)9)28(11)24(31)21(16(4)5)27-23(30)20(26-10)15(2)3/h15-18,20-22,26H,13-14H2,1-12H3,(H,27,30)/t17-,18+,20?,21-,22-/m0/s1.
What are the key properties of tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate?
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate has a molecular weight of 471.68 g/mol, XLogP of 2.99, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate is sourced from PubChem (CID 142406782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).