tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoate

C25H49N3O5 — CID 10790597

IUPACtert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoate
SMILESCO[C@H](CC(=O)OC(C)(C)C)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C25H49N3O5/c1-15(2)20(26-23(30)22(17(5)6)27(10)11)24(31)28(12)21(16(3)4)18(32-13)14-19(29)33-25(7,8)9/h15-18,20-22H,14H2,1-13H3,(H,26,30)/t18-,20+,21+,22+/m1/s1
InChIKeyXLWZUAVBINVTFI-GBAJDQEWSA-N
MW471.68 g/mol
LogP2.94
Rot. Bonds12

About tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoate

tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoate (PubChem CID 10790597) has the molecular formula C25H49N3O5 and a molecular weight of 471.68 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoate
PubChem CID10790597
Molecular FormulaC25H49N3O5
Molecular Weight471.68 g/mol
Exact Mass471.37
IUPAC Nametert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoate
SMILESCO[C@H](CC(=O)OC(C)(C)C)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C25H49N3O5/c1-15(2)20(26-23(30)22(17(5)6)27(10)11)24(31)28(12)21(16(3)4)18(32-13)14-19(29)33-25(7,8)9/h15-18,20-22H,14H2,1-13H3,(H,26,30)/t18-,20+,21+,22+/m1/s1
InChIKeyXLWZUAVBINVTFI-GBAJDQEWSA-N
XLogP2.94
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.68
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

3-Hydroxy-6-methyl-4-(3-methyl-2-(3-methyl-2-(3-methyl-butyrylamino)-butyrylamino)-butyrylamino)-heptanoic acid ethyl ester
CID 444340
(3R,4S,5S)-Tert-butyl 4-((S)-2-((S)-2-(dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoate
CID 10672563
ethyl (4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 44324954
Ethyl 3-hydroxy-6-methyl-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptanoate
CID 44383576
Beauveriolide IV
CID 10202658
Beauveriolide VI
CID 10225225
cyclo[Ala-Val-ObAla(3-Pr)-Gly-Val-D-Leu]
CID 44423149
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 14557511
ethyl 3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 44326934
19-Butyl-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 157623
cyclo[Ala-Val-ObAla(3-Bu)-Gly-Val-D-Leu]
CID 44423131
cyclo[Ala-Val-ObAla(3-pentyl)-Gly-Val-D-Leu]
CID 44423132

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoate?
The IUPAC name of tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoate (CID 10790597) is tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoate?
The canonical SMILES for tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoate is CO[C@H](CC(=O)OC(C)(C)C)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoate?
The InChIKey is XLWZUAVBINVTFI-GBAJDQEWSA-N. The full InChI is InChI=1S/C25H49N3O5/c1-15(2)20(26-23(30)22(17(5)6)27(10)11)24(31)28(12)21(16(3)4)18(32-13)14-19(29)33-25(7,8)9/h15-18,20-22H,14H2,1-13H3,(H,26,30)/t18-,20+,21+,22+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoate?
tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoate has a molecular weight of 471.68 g/mol, XLogP of 2.94, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoate is sourced from PubChem (CID 10790597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).