(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide

C20H40N4O4 — CID 138546918

IUPAC(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(N)=O)OC)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C
InChIInChI=1S/C20H40N4O4/c1-10-13(4)18(15(28-9)11-16(21)25)24(8)20(27)14(5)22-19(26)17(12(2)3)23(6)7/h12-15,17-18H,10-11H2,1-9H3,(H2,21,25)(H,22,26)/t13-,14-,15+,17-,18-/m0/s1
InChIKeyATPRRZZCRBLJEE-HITLURFISA-N
MW400.56 g/mol
LogP0.84
Rot. Bonds12

About (3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide

(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide (PubChem CID 138546918) has the molecular formula C20H40N4O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide.

Molecular Properties

Compound Name(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide
PubChem CID138546918
Molecular FormulaC20H40N4O4
Molecular Weight400.56 g/mol
Exact Mass400.30
IUPAC Name(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(N)=O)OC)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C
InChIInChI=1S/C20H40N4O4/c1-10-13(4)18(15(28-9)11-16(21)25)24(8)20(27)14(5)22-19(26)17(12(2)3)23(6)7/h12-15,17-18H,10-11H2,1-9H3,(H2,21,25)(H,22,26)/t13-,14-,15+,17-,18-/m0/s1
InChIKeyATPRRZZCRBLJEE-HITLURFISA-N
XLogP0.84
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 50.84
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-5-methylheptanamide
CID 146429033
(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 155014054
(3R,4S,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid
CID 10599379
(3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 130377255
(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-(methylamino)butanoyl]amino]heptanamide
CID 135182285
(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-ethyl-3-methoxy-5-methylheptanamide
CID 147189500
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-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide
CID 153499920
(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
methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 148647459
(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hexanamide
CID 174352618

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide?
The IUPAC name of (3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide (CID 138546918) is (3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide.
What is the SMILES notation for (3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide?
The canonical SMILES for (3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(N)=O)OC)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C.
What is the InChIKey of (3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide?
The InChIKey is ATPRRZZCRBLJEE-HITLURFISA-N. The full InChI is InChI=1S/C20H40N4O4/c1-10-13(4)18(15(28-9)11-16(21)25)24(8)20(27)14(5)22-19(26)17(12(2)3)23(6)7/h12-15,17-18H,10-11H2,1-9H3,(H2,21,25)(H,22,26)/t13-,14-,15+,17-,18-/m0/s1.
What are the key properties of (3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide?
(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide has a molecular weight of 400.56 g/mol, XLogP of 0.84, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide is sourced from PubChem (CID 138546918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).