1-[2-[2-[bis(2-oxopropyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(2-oxopropyl)amino]-5-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylpentan-2-one

C29H52N4O5S2 — CID 157335822

IUPAC1-[2-[2-[bis(2-oxopropyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(2-oxopropyl)amino]-5-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylpentan-2-one
SMILESCNCCSC1CCC1SCCCC(=O)CN(CCN(CCC(C)=O)CCN(CC(C)=O)CC(C)=O)CC(C)=O
InChIInChI=1S/C29H52N4O5S2/c1-23(34)10-12-31(13-15-32(19-24(2)35)20-25(3)36)14-16-33(21-26(4)37)22-27(38)7-6-17-39-28-8-9-29(28)40-18-11-30-5/h28-30H,6-22H2,1-5H3
InChIKeyTVDSSRGJOKYOFW-UHFFFAOYSA-N
MW600.89 g/mol
LogP2.20
Rot. Bonds26

About 1-[2-[2-[bis(2-oxopropyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(2-oxopropyl)amino]-5-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylpentan-2-one

1-[2-[2-[bis(2-oxopropyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(2-oxopropyl)amino]-5-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylpentan-2-one (PubChem CID 157335822) has the molecular formula C29H52N4O5S2 and a molecular weight of 600.89 g/mol. Its IUPAC name is 1-[2-[2-[bis(2-oxopropyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(2-oxopropyl)amino]-5-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylpentan-2-one.

Molecular Properties

Compound Name1-[2-[2-[bis(2-oxopropyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(2-oxopropyl)amino]-5-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylpentan-2-one
PubChem CID157335822
Molecular FormulaC29H52N4O5S2
Molecular Weight600.89 g/mol
Exact Mass600.34
IUPAC Name1-[2-[2-[bis(2-oxopropyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(2-oxopropyl)amino]-5-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylpentan-2-one
SMILESCNCCSC1CCC1SCCCC(=O)CN(CCN(CCC(C)=O)CCN(CC(C)=O)CC(C)=O)CC(C)=O
InChIInChI=1S/C29H52N4O5S2/c1-23(34)10-12-31(13-15-32(19-24(2)35)20-25(3)36)14-16-33(21-26(4)37)22-27(38)7-6-17-39-28-8-9-29(28)40-18-11-30-5/h28-30H,6-22H2,1-5H3
InChIKeyTVDSSRGJOKYOFW-UHFFFAOYSA-N
XLogP2.20
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.89
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid
CID 58960487
2-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]acetic acid
CID 58960472
bis(2-[2-(2-aminoethylsulfanyl)cyclobutyl]sulfanylethanamine);3-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]propanoic acid;3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid;4-[2-(2,6-dioxomorpholin-4-yl)ethyl]morpholine-2,6-dione;[phosphanyl(tritio)methyl] 3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]amino]ethyl-[2-[[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]-(2-oxopropyl)amino]ethyl]amino]propanoate
CID 162225475
3-[2-(3-aminopropoxy)ethoxy]propan-1-amine;2-[2-[carboxymethyl-[6-[2-[3-(methylamino)propoxy]ethoxy]-2-oxohexyl]amino]ethyl-(2-oxopropyl)amino]acetic acid
CID 159637775
2-[2-(2-aminoethylsulfanyl)cyclobutyl]sulfanylethanamine;5-(2-butylsulfanylcyclobutyl)sulfanyl-1-[2-oxoethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]pentan-2-one;2-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]acetic acid;carbanide;4-[2-(2,6-dioxomorpholin-4-yl)ethyl]morpholine-2,6-dione;bis(tungsten(2+))
CID 159937006
4-[2-[2-[bis(3-oxobutyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(3-oxobutyl)amino]butan-2-one
CID 168813653
1-methylsulfanyl-9-(2-methylsulfanylcyclobutyl)sulfanylnonane-4,6-dione
CID 158630180
3-[2-[2-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(methylamino)-3-oxopropyl]amino]ethyl-(3-oxobutyl)amino]-N-methylpropanamide
CID 118011724
2-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxopropyl)amino]ethyl-(2-oxobut-3-enyl)amino]-N-[2-[2-[2-(propan-2-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide
CID 123708895
methyl 3-[2-[bis(3-oxobutyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 89253634
4-[propyl-[3-(propylamino)propyl]amino]butan-2-one
CID 118673927
ethane;7-(methylamino)heptan-2-one
CID 176694896

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[bis(2-oxopropyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(2-oxopropyl)amino]-5-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylpentan-2-one?
The IUPAC name of 1-[2-[2-[bis(2-oxopropyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(2-oxopropyl)amino]-5-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylpentan-2-one (CID 157335822) is 1-[2-[2-[bis(2-oxopropyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(2-oxopropyl)amino]-5-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylpentan-2-one.
What is the SMILES notation for 1-[2-[2-[bis(2-oxopropyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(2-oxopropyl)amino]-5-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylpentan-2-one?
The canonical SMILES for 1-[2-[2-[bis(2-oxopropyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(2-oxopropyl)amino]-5-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylpentan-2-one is CNCCSC1CCC1SCCCC(=O)CN(CCN(CCC(C)=O)CCN(CC(C)=O)CC(C)=O)CC(C)=O.
What is the InChIKey of 1-[2-[2-[bis(2-oxopropyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(2-oxopropyl)amino]-5-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylpentan-2-one?
The InChIKey is TVDSSRGJOKYOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N4O5S2/c1-23(34)10-12-31(13-15-32(19-24(2)35)20-25(3)36)14-16-33(21-26(4)37)22-27(38)7-6-17-39-28-8-9-29(28)40-18-11-30-5/h28-30H,6-22H2,1-5H3.
What are the key properties of 1-[2-[2-[bis(2-oxopropyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(2-oxopropyl)amino]-5-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylpentan-2-one?
1-[2-[2-[bis(2-oxopropyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(2-oxopropyl)amino]-5-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylpentan-2-one has a molecular weight of 600.89 g/mol, XLogP of 2.20, 26 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[bis(2-oxopropyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(2-oxopropyl)amino]-5-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylpentan-2-one is sourced from PubChem (CID 157335822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).