(2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide

C24H41N3O3 — CID 71109521

IUPAC(2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide
SMILESCC(C)C(NC(=O)[C@@H](N(C)C)C(C)(C)c1ccccc1)C(=O)N(C)[C@H](CO)C(C)C
InChIInChI=1S/C24H41N3O3/c1-16(2)19(15-28)27(9)23(30)20(17(3)4)25-22(29)21(26(7)8)24(5,6)18-13-11-10-12-14-18/h10-14,16-17,19-21,28H,15H2,1-9H3,(H,25,29)/t19-,20?,21-/m1/s1
InChIKeyCMSRXJKDYYDHQQ-GIBKCMNESA-N
MW419.61 g/mol
LogP2.51
Rot. Bonds10

About (2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide

(2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide (PubChem CID 71109521) has the molecular formula C24H41N3O3 and a molecular weight of 419.61 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide
PubChem CID71109521
Molecular FormulaC24H41N3O3
Molecular Weight419.61 g/mol
Exact Mass419.31
IUPAC Name(2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide
SMILESCC(C)C(NC(=O)[C@@H](N(C)C)C(C)(C)c1ccccc1)C(=O)N(C)[C@H](CO)C(C)C
InChIInChI=1S/C24H41N3O3/c1-16(2)19(15-28)27(9)23(30)20(17(3)4)25-22(29)21(26(7)8)24(5,6)18-13-11-10-12-14-18/h10-14,16-17,19-21,28H,15H2,1-9H3,(H,25,29)/t19-,20?,21-/m1/s1
InChIKeyCMSRXJKDYYDHQQ-GIBKCMNESA-N
XLogP2.51
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 21032367
tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate
CID 140601736
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 58649935
(2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid
CID 10073663
methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate
CID 21032156
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 58650227
methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate
CID 58650477
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
(4S)-4-[[(2S)-3-(4-methoxyphenyl)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91068822
tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 131714439
(4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 155038670
(2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid
CID 159808439

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide?
The IUPAC name of (2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide (CID 71109521) is (2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide.
What is the SMILES notation for (2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide?
The canonical SMILES for (2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide is CC(C)C(NC(=O)[C@@H](N(C)C)C(C)(C)c1ccccc1)C(=O)N(C)[C@H](CO)C(C)C.
What is the InChIKey of (2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide?
The InChIKey is CMSRXJKDYYDHQQ-GIBKCMNESA-N. The full InChI is InChI=1S/C24H41N3O3/c1-16(2)19(15-28)27(9)23(30)20(17(3)4)25-22(29)21(26(7)8)24(5,6)18-13-11-10-12-14-18/h10-14,16-17,19-21,28H,15H2,1-9H3,(H,25,29)/t19-,20?,21-/m1/s1.
What are the key properties of (2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide?
(2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide has a molecular weight of 419.61 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-3-phenylbutanamide is sourced from PubChem (CID 71109521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).