3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid

C25H45N5O8S2 — CID 58960487

IUPAC3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid
SMILESCNCCSC1CCC1SCCNC(=O)CN(CCN(CCC(=O)O)CCN(CC(C)=O)CC(=O)O)CC(=O)O
InChIInChI=1S/C25H45N5O8S2/c1-19(31)15-29(17-24(35)36)11-9-28(8-5-23(33)34)10-12-30(18-25(37)38)16-22(32)27-7-14-40-21-4-3-20(21)39-13-6-26-2/h20-21,26H,3-18H2,1-2H3,(H,27,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyMILJTDFXSIDIRT-UHFFFAOYSA-N
MW607.80 g/mol
LogP-0.54
Rot. Bonds25

About 3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid

3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid (PubChem CID 58960487) has the molecular formula C25H45N5O8S2 and a molecular weight of 607.80 g/mol. Its IUPAC name is 3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid
PubChem CID58960487
Molecular FormulaC25H45N5O8S2
Molecular Weight607.80 g/mol
Exact Mass607.27
IUPAC Name3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid
SMILESCNCCSC1CCC1SCCNC(=O)CN(CCN(CCC(=O)O)CCN(CC(C)=O)CC(=O)O)CC(=O)O
InChIInChI=1S/C25H45N5O8S2/c1-19(31)15-29(17-24(35)36)11-9-28(8-5-23(33)34)10-12-30(18-25(37)38)16-22(32)27-7-14-40-21-4-3-20(21)39-13-6-26-2/h20-21,26H,3-18H2,1-2H3,(H,27,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyMILJTDFXSIDIRT-UHFFFAOYSA-N
XLogP-0.54
TPSA179.82 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid with MolForge

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Related Compounds

2-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]acetic acid
CID 58960472
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
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
2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(2+)
CID 59081063
2-[2-[carboxymethyl(2-oxopropyl)amino]ethylamino]acetic acid
CID 89065642
2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 163523537
sodium;2-[2-[bis(2-oxopropyl)amino]ethyl-(carboxymethyl)amino]acetic acid;iron(2+)
CID 25052150
2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid
CID 23524479
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(prop-1-en-2-yloxymethylamino)ethylamino]ethyl]amino]ethyl]amino]acetic acid
CID 90452505
5-[[6-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2,6-dioxohexan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid
CID 23590103
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetic acid
CID 21305876
3-[carboxymethyl-[2-(cyclopentylamino)-2-oxoethyl]amino]propanoic acid
CID 82327406

Frequently Asked Questions

What is the IUPAC name of 3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid?
The IUPAC name of 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) is 3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid?
The canonical SMILES for 3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid is CNCCSC1CCC1SCCNC(=O)CN(CCN(CCC(=O)O)CCN(CC(C)=O)CC(=O)O)CC(=O)O.
What is the InChIKey of 3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid?
The InChIKey is MILJTDFXSIDIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N5O8S2/c1-19(31)15-29(17-24(35)36)11-9-28(8-5-23(33)34)10-12-30(18-25(37)38)16-22(32)27-7-14-40-21-4-3-20(21)39-13-6-26-2/h20-21,26H,3-18H2,1-2H3,(H,27,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid?
3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid has a molecular weight of 607.80 g/mol, XLogP of -0.54, 25 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid is sourced from PubChem (CID 58960487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).