N-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide

C21H35N5O6S — CID 161042799

IUPACN-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide
SMILES[2H]C(=O)CC(C(=O)CCNC)N(C)C(=O)CSC1CC(=O)N(CC(=O)NCNC(C)(C)C)C1=O
InChIInChI=1S/C21H35N5O6S/c1-21(2,3)24-13-23-17(29)11-26-18(30)10-16(20(26)32)33-12-19(31)25(5)14(7-9-27)15(28)6-8-22-4/h9,14,16,22,24H,6-8,10-13H2,1-5H3,(H,23,29)/i9D
InChIKeyUBCGVFRRLBYXIH-QOWOAITPSA-N
MW486.61 g/mol
LogP-1.10
Rot. Bonds14

About N-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide

N-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide (PubChem CID 161042799) has the molecular formula C21H35N5O6S and a molecular weight of 486.61 g/mol. Its IUPAC name is N-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide
PubChem CID161042799
Molecular FormulaC21H35N5O6S
Molecular Weight486.61 g/mol
Exact Mass486.24
IUPAC NameN-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide
SMILES[2H]C(=O)CC(C(=O)CCNC)N(C)C(=O)CSC1CC(=O)N(CC(=O)NCNC(C)(C)C)C1=O
InChIInChI=1S/C21H35N5O6S/c1-21(2,3)24-13-23-17(29)11-26-18(30)10-16(20(26)32)33-12-19(31)25(5)14(7-9-27)15(28)6-8-22-4/h9,14,16,22,24H,6-8,10-13H2,1-5H3,(H,23,29)/i9D
InChIKeyUBCGVFRRLBYXIH-QOWOAITPSA-N
XLogP-1.10
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide with MolForge

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Related Compounds

2-[[2-[1-[2-[(tert-butylamino)methylamino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide
CID 163923493
2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide
CID 159109336
6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
CID 160713514
2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(methylamino)ethyl]acetamide
CID 118201010
N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
CID 126556143
2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
CID 137392219
3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide
CID 126672402
N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
N-cyclopropyl-3-[1-[2-(methylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 171560807
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide
CID 157228367
N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 158085443

Frequently Asked Questions

What is the IUPAC name of N-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide?
The IUPAC name of N-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide (CID 161042799) is N-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide is [2H]C(=O)CC(C(=O)CCNC)N(C)C(=O)CSC1CC(=O)N(CC(=O)NCNC(C)(C)C)C1=O.
What is the InChIKey of N-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide?
The InChIKey is UBCGVFRRLBYXIH-QOWOAITPSA-N. The full InChI is InChI=1S/C21H35N5O6S/c1-21(2,3)24-13-23-17(29)11-26-18(30)10-16(20(26)32)33-12-19(31)25(5)14(7-9-27)15(28)6-8-22-4/h9,14,16,22,24H,6-8,10-13H2,1-5H3,(H,23,29)/i9D.
What are the key properties of N-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide?
N-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide has a molecular weight of 486.61 g/mol, XLogP of -1.10, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide is sourced from PubChem (CID 161042799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).