(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide

C30H47N5O6 — CID 10721836

IUPAC(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide
SMILESCC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C30H47N5O6/c1-18(20-14-12-11-13-15-20)31-27(40)24(38)19(2)32-26(39)21(16-23(37)35(9)10)33-28(41)25(30(6,7)8)34-22(36)17-29(3,4)5/h11-15,18-19,21,25H,16-17H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,36)/t18-,19?,21-,25+/m0/s1
InChIKeyYRRJUHCZUVWGHX-VOPJJNMMSA-N
MW573.74 g/mol
LogP1.87
Rot. Bonds12

About (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide

(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide (PubChem CID 10721836) has the molecular formula C30H47N5O6 and a molecular weight of 573.74 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide
PubChem CID10721836
Molecular FormulaC30H47N5O6
Molecular Weight573.74 g/mol
Exact Mass573.35
IUPAC Name(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide
SMILESCC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C30H47N5O6/c1-18(20-14-12-11-13-15-20)31-27(40)24(38)19(2)32-26(39)21(16-23(37)35(9)10)33-28(41)25(30(6,7)8)34-22(36)17-29(3,4)5/h11-15,18-19,21,25H,16-17H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,36)/t18-,19?,21-,25+/m0/s1
InChIKeyYRRJUHCZUVWGHX-VOPJJNMMSA-N
XLogP1.87
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.74
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[1-[[4-(dimethylamino)-1-[[3,4-dioxo-4-(1-phenylpropylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20687805
3,3-dimethyl-N-(1-phenylethyl)butanamide
CID 5156149
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(dimethylamino)-1-[[3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59968564
N-[3,3-dimethyl-1-[[1-[[4-methyl-1,2-dioxo-1-(1-phenylethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 77473446
[1-[[(2S)-1-[[4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanide;yttrium
CID 59968584
2-(3,3-dimethylbutanoylamino)-3-methyl-N-(1-phenylethyl)pentanamide
CID 42703986
(2R)-2-methyl-N,N'-bis[(1R)-1-phenylethyl]butanediamide
CID 42563153
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamate
CID 59875757
N,N-dimethyl-3-[[2-(methylamino)acetyl]amino]-3-phenylpropanamide
CID 142268155
N-[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 40591318
(2S)-2,4-dimethyl-N-[(1S)-1-phenylethyl]pent-4-enamide
CID 135041041
N-[1-(4-aminophenyl)ethyl]-3,3-dimethylbutanamide
CID 43297537

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide (CID 10721836) is (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide is CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide?
The InChIKey is YRRJUHCZUVWGHX-VOPJJNMMSA-N. The full InChI is InChI=1S/C30H47N5O6/c1-18(20-14-12-11-13-15-20)31-27(40)24(38)19(2)32-26(39)21(16-23(37)35(9)10)33-28(41)25(30(6,7)8)34-22(36)17-29(3,4)5/h11-15,18-19,21,25H,16-17H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,36)/t18-,19?,21-,25+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide?
(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide has a molecular weight of 573.74 g/mol, XLogP of 1.87, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide is sourced from PubChem (CID 10721836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).