(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid

C21H41N3O5 — CID 10788015

IUPAC(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid
SMILESCCC[C@@H]([C@@H](CC(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C21H41N3O5/c1-10-11-15(16(29-9)12-17(25)26)24(8)21(28)18(13(2)3)22-20(27)19(14(4)5)23(6)7/h13-16,18-19H,10-12H2,1-9H3,(H,22,27)(H,25,26)/t15-,16+,18-,19-/m0/s1
InChIKeyQTZABGQWCIHBIO-NBMJBFSESA-N
MW415.58 g/mol
LogP1.83
Rot. Bonds13

About (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid

(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid (PubChem CID 10788015) has the molecular formula C21H41N3O5 and a molecular weight of 415.58 g/mol. Its IUPAC name is (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid.

Molecular Properties

Compound Name(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid
PubChem CID10788015
Molecular FormulaC21H41N3O5
Molecular Weight415.58 g/mol
Exact Mass415.30
IUPAC Name(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid
SMILESCCC[C@@H]([C@@H](CC(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C21H41N3O5/c1-10-11-15(16(29-9)12-17(25)26)24(8)21(28)18(13(2)3)22-20(27)19(14(4)5)23(6)7/h13-16,18-19H,10-12H2,1-9H3,(H,22,27)(H,25,26)/t15-,16+,18-,19-/m0/s1
InChIKeyQTZABGQWCIHBIO-NBMJBFSESA-N
XLogP1.83
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-6-methylheptanoic acid
CID 10622506
(3R,4S,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid
CID 10599379
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-(2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 177036964
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 146429033
tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 10390669
(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-ethyl-3-methoxy-5-methylheptanamide
CID 147189500
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
(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
[1-[[1-[(1-carboxy-2-methoxy-4-methylhexan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium
CID 20708606
(2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide
CID 166777631
3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid
CID 142666003
4-[2-[[1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid
CID 129091928

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid?
The IUPAC name of (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid (CID 10788015) is (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid.
What is the SMILES notation for (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid?
The canonical SMILES for (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid is CCC[C@@H]([C@@H](CC(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid?
The InChIKey is QTZABGQWCIHBIO-NBMJBFSESA-N. The full InChI is InChI=1S/C21H41N3O5/c1-10-11-15(16(29-9)12-17(25)26)24(8)21(28)18(13(2)3)22-20(27)19(14(4)5)23(6)7/h13-16,18-19H,10-12H2,1-9H3,(H,22,27)(H,25,26)/t15-,16+,18-,19-/m0/s1.
What are the key properties of (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid?
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid has a molecular weight of 415.58 g/mol, XLogP of 1.83, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid is sourced from PubChem (CID 10788015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).