(2S)-N-[4-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxobutan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide

C30H45N5O8 — CID 10722350

IUPAC(2S)-N-[4-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxobutan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-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)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C30H45N5O8/c1-17(24(38)27(40)31-15-18-10-11-20-21(12-18)43-16-42-20)32-26(39)19(13-23(37)35(8)9)33-28(41)25(30(5,6)7)34-22(36)14-29(2,3)4/h10-12,17,19,25H,13-16H2,1-9H3,(H,31,40)(H,32,39)(H,33,41)(H,34,36)/t17?,19-,25+/m0/s1
InChIKeyIGXRWVARPATNET-DNGAFLCXSA-N
MW603.72 g/mol
LogP1.04
Rot. Bonds12

About (2S)-N-[4-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxobutan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide

(2S)-N-[4-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxobutan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide (PubChem CID 10722350) has the molecular formula C30H45N5O8 and a molecular weight of 603.72 g/mol. Its IUPAC name is (2S)-N-[4-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxobutan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide.

Molecular Properties

Compound Name(2S)-N-[4-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxobutan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide
PubChem CID10722350
Molecular FormulaC30H45N5O8
Molecular Weight603.72 g/mol
Exact Mass603.33
IUPAC Name(2S)-N-[4-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxobutan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-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)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C30H45N5O8/c1-17(24(38)27(40)31-15-18-10-11-20-21(12-18)43-16-42-20)32-26(39)19(13-23(37)35(8)9)33-28(41)25(30(5,6)7)34-22(36)14-29(2,3)4/h10-12,17,19,25H,13-16H2,1-9H3,(H,31,40)(H,32,39)(H,33,41)(H,34,36)/t17?,19-,25+/m0/s1
InChIKeyIGXRWVARPATNET-DNGAFLCXSA-N
XLogP1.04
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxobutan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide?
The IUPAC name of (2S)-N-[4-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxobutan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide (CID 10722350) is (2S)-N-[4-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxobutan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide.
What is the SMILES notation for (2S)-N-[4-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxobutan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide?
The canonical SMILES for (2S)-N-[4-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxobutan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-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)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-[4-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxobutan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide?
The InChIKey is IGXRWVARPATNET-DNGAFLCXSA-N. The full InChI is InChI=1S/C30H45N5O8/c1-17(24(38)27(40)31-15-18-10-11-20-21(12-18)43-16-42-20)32-26(39)19(13-23(37)35(8)9)33-28(41)25(30(5,6)7)34-22(36)14-29(2,3)4/h10-12,17,19,25H,13-16H2,1-9H3,(H,31,40)(H,32,39)(H,33,41)(H,34,36)/t17?,19-,25+/m0/s1.
What are the key properties of (2S)-N-[4-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxobutan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide?
(2S)-N-[4-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxobutan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide has a molecular weight of 603.72 g/mol, XLogP of 1.04, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxobutan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide is sourced from PubChem (CID 10722350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).