acetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea

C38H62N6O9S — CID 143794782

IUPACacetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea
SMILESC#C.CC.CCC(S)(CC)C1CC(=O)N(CCCCCC(=O)NC(C(=O)NCC(=O)Nc2ccc(COC(=O)O)cc2)C(C)C)C1=O.CCCNC(N)=O
InChIInChI=1S/C30H44N4O8S.C4H10N2O.C2H6.C2H2/c1-5-30(43,6-2)22-16-25(37)34(28(22)39)15-9-7-8-10-23(35)33-26(19(3)4)27(38)31-17-24(36)32-21-13-11-20(12-14-21)18-42-29(40)41;1-2-3-6-4(5)7;2*1-2/h11-14,19,22,26,43H,5-10,15-18H2,1-4H3,(H,31,38)(H,32,36)(H,33,35)(H,40,41);2-3H2,1H3,(H3,5,6,7);1-2H3;1-2H
InChIKeyWZMGDVOAUOCXEU-UHFFFAOYSA-N
MW779.01 g/mol
LogP4.84
Rot. Bonds19

About acetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea

acetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea (PubChem CID 143794782) has the molecular formula C38H62N6O9S and a molecular weight of 779.01 g/mol. Its IUPAC name is acetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea.

Molecular Properties

Compound Nameacetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea
PubChem CID143794782
Molecular FormulaC38H62N6O9S
Molecular Weight779.01 g/mol
Exact Mass778.43
IUPAC Nameacetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea
SMILESC#C.CC.CCC(S)(CC)C1CC(=O)N(CCCCCC(=O)NC(C(=O)NCC(=O)Nc2ccc(COC(=O)O)cc2)C(C)C)C1=O.CCCNC(N)=O
InChIInChI=1S/C30H44N4O8S.C4H10N2O.C2H6.C2H2/c1-5-30(43,6-2)22-16-25(37)34(28(22)39)15-9-7-8-10-23(35)33-26(19(3)4)27(38)31-17-24(36)32-21-13-11-20(12-14-21)18-42-29(40)41;1-2-3-6-4(5)7;2*1-2/h11-14,19,22,26,43H,5-10,15-18H2,1-4H3,(H,31,38)(H,32,36)(H,33,35)(H,40,41);2-3H2,1H3,(H3,5,6,7);1-2H3;1-2H
InChIKeyWZMGDVOAUOCXEU-UHFFFAOYSA-N
XLogP4.84
TPSA226.33 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.01
LogP ≤ 54.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea with MolForge

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Related Compounds

[4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 126495797
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
[4-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate
CID 171833843
[4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea
CID 178093676
[4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate
CID 145415979
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 130292942
2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid
CID 144663687
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 118087332
CID 174007750
CID 174007750
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527
[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 176995726
ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane
CID 145381703

Frequently Asked Questions

What is the IUPAC name of acetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea?
The IUPAC name of acetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea (CID 143794782) is acetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea.
What is the SMILES notation for acetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea?
The canonical SMILES for acetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea is C#C.CC.CCC(S)(CC)C1CC(=O)N(CCCCCC(=O)NC(C(=O)NCC(=O)Nc2ccc(COC(=O)O)cc2)C(C)C)C1=O.CCCNC(N)=O.
What is the InChIKey of acetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea?
The InChIKey is WZMGDVOAUOCXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O8S.C4H10N2O.C2H6.C2H2/c1-5-30(43,6-2)22-16-25(37)34(28(22)39)15-9-7-8-10-23(35)33-26(19(3)4)27(38)31-17-24(36)32-21-13-11-20(12-14-21)18-42-29(40)41;1-2-3-6-4(5)7;2*1-2/h11-14,19,22,26,43H,5-10,15-18H2,1-4H3,(H,31,38)(H,32,36)(H,33,35)(H,40,41);2-3H2,1H3,(H3,5,6,7);1-2H3;1-2H.
What are the key properties of acetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea?
acetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea has a molecular weight of 779.01 g/mol, XLogP of 4.84, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea is sourced from PubChem (CID 143794782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).