(2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[1-[butyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C31H56N6O6 — CID 143353178

IUPAC(2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[1-[butyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCCCN(CCC)C(=O)C(NC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(CC(C)C)C(=O)C(N)=O)C(C)(C)C)C(C)C
InChIInChI=1S/C31H56N6O6/c1-10-12-16-36(15-11-2)28(41)23(20(5)6)34-30(43)35-25(31(7,8)9)29(42)37-17-13-14-22(37)27(40)33-21(18-19(3)4)24(38)26(32)39/h19-23,25H,10-18H2,1-9H3,(H2,32,39)(H,33,40)(H2,34,35,43)/t21?,22-,23?,25?/m0/s1
InChIKeyKSXBLZHYIXSKCD-AHGMQWRXSA-N
MW608.83 g/mol
LogP2.34
Rot. Bonds16

About (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[1-[butyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[1-[butyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143353178) has the molecular formula C31H56N6O6 and a molecular weight of 608.83 g/mol. Its IUPAC name is (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[1-[butyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[1-[butyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID143353178
Molecular FormulaC31H56N6O6
Molecular Weight608.83 g/mol
Exact Mass608.43
IUPAC Name(2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[1-[butyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCCCN(CCC)C(=O)C(NC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(CC(C)C)C(=O)C(N)=O)C(C)(C)C)C(C)C
InChIInChI=1S/C31H56N6O6/c1-10-12-16-36(15-11-2)28(41)23(20(5)6)34-30(43)35-25(31(7,8)9)29(42)37-17-13-14-22(37)27(40)33-21(18-19(3)4)24(38)26(32)39/h19-23,25H,10-18H2,1-9H3,(H2,32,39)(H,33,40)(H2,34,35,43)/t21?,22-,23?,25?/m0/s1
InChIKeyKSXBLZHYIXSKCD-AHGMQWRXSA-N
XLogP2.34
TPSA171.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.83
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[1-[butyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[1-[ethyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143362306
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide
CID 58262796
propan-2-yl 2-[[1-[2-[(1-amino-5-methyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143315023
propan-2-yl 2-amino-2-[[1-[(2S)-2-[(1-amino-5-ethyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143353728
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 143102322
ethane;2-methylpropyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate;propane
CID 143354877
(2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[(2E)-2-cyclopropyl-2-hydroxyiminoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclohexane
CID 143356060
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-4-methyl-2-phenylpent-1-en-3-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 70320129
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;2-methylbutane
CID 143362558
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70332502
(2S)-1-[(2S)-2-[[(2S)-1-[butyl(hydroxysulfanyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide
CID 143356786
N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143353167

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[1-[butyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[1-[butyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143353178) is (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[1-[butyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[1-[butyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[1-[butyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CCCCN(CCC)C(=O)C(NC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(CC(C)C)C(=O)C(N)=O)C(C)(C)C)C(C)C.
What is the InChIKey of (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[1-[butyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is KSXBLZHYIXSKCD-AHGMQWRXSA-N. The full InChI is InChI=1S/C31H56N6O6/c1-10-12-16-36(15-11-2)28(41)23(20(5)6)34-30(43)35-25(31(7,8)9)29(42)37-17-13-14-22(37)27(40)33-21(18-19(3)4)24(38)26(32)39/h19-23,25H,10-18H2,1-9H3,(H2,32,39)(H,33,40)(H2,34,35,43)/t21?,22-,23?,25?/m0/s1.
What are the key properties of (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[1-[butyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[1-[butyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 608.83 g/mol, XLogP of 2.34, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-amino-5-methyl-1,2-dioxohexan-3-yl)-1-[2-[[1-[butyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143353178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).