2-[[2-[bis[3-[3-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]propyl]amino]acetyl]amino]acetic acid

C32H54N8O9S2 — CID 59002762

IUPAC2-[[2-[bis[3-[3-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]propyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN(CCCNC(=O)CCNC(=O)CCSCC(=O)NC1CC1)CCCNC(=O)CCNC(=O)CCSCC(=O)NC1CC1
InChIInChI=1S/C32H54N8O9S2/c41-25(7-13-35-27(43)9-17-50-21-30(46)38-23-3-4-23)33-11-1-15-40(20-29(45)37-19-32(48)49)16-2-12-34-26(42)8-14-36-28(44)10-18-51-22-31(47)39-24-5-6-24/h23-24H,1-22H2,(H,33,41)(H,34,42)(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,47)(H,48,49)
InChIKeyFMTGWYNYVYXFGQ-UHFFFAOYSA-N
MW758.96 g/mol
LogP-1.68
Rot. Bonds30

About 2-[[2-[bis[3-[3-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]propyl]amino]acetyl]amino]acetic acid

2-[[2-[bis[3-[3-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]propyl]amino]acetyl]amino]acetic acid (PubChem CID 59002762) has the molecular formula C32H54N8O9S2 and a molecular weight of 758.96 g/mol. Its IUPAC name is 2-[[2-[bis[3-[3-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]propyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis[3-[3-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]propyl]amino]acetyl]amino]acetic acid
PubChem CID59002762
Molecular FormulaC32H54N8O9S2
Molecular Weight758.96 g/mol
Exact Mass758.35
IUPAC Name2-[[2-[bis[3-[3-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]propyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN(CCCNC(=O)CCNC(=O)CCSCC(=O)NC1CC1)CCCNC(=O)CCNC(=O)CCSCC(=O)NC1CC1
InChIInChI=1S/C32H54N8O9S2/c41-25(7-13-35-27(43)9-17-50-21-30(46)38-23-3-4-23)33-11-1-15-40(20-29(45)37-19-32(48)49)16-2-12-34-26(42)8-14-36-28(44)10-18-51-22-31(47)39-24-5-6-24/h23-24H,1-22H2,(H,33,41)(H,34,42)(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,47)(H,48,49)
InChIKeyFMTGWYNYVYXFGQ-UHFFFAOYSA-N
XLogP-1.68
TPSA244.24 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.96
LogP ≤ 5-1.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[2-[bis[3-[3-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]propyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

N-cyclopropyl-2-(3-hydroxypropylsulfanyl)acetamide
CID 66114075
3-[[2-(cyclohexylamino)-2-oxoethyl]-(3-hydroxypropyl)amino]propanoic acid
CID 82326965
N'-cycloheptyl-N-[3-(diethylamino)propyl]butanediamide
CID 46993948
2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl-methylamino]acetic acid
CID 79400880
4-amino-N-[3-(cyclopropylamino)-3-oxopropyl]butanamide
CID 79401523
2-[4-(cyclopropanecarbonylamino)butanoylamino]acetic acid
CID 115596329
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl-propan-2-ylamino]butanoic acid
CID 79380827
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]butanoic acid
CID 43473310
3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid
CID 43354849
N'-cyclopropyl-N-[3-(dimethylamino)propyl]propanediamide
CID 108940978
N-cyclopropyl-3-[[2-(ethylamino)acetyl]amino]propanamide
CID 79400683
N-cyclopropyl-3-[3-(diethylamino)propylamino]propanamide
CID 55098346

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis[3-[3-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]propyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[bis[3-[3-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]propyl]amino]acetyl]amino]acetic acid (CID 59002762) is 2-[[2-[bis[3-[3-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]propyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[bis[3-[3-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]propyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[bis[3-[3-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]propyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CN(CCCNC(=O)CCNC(=O)CCSCC(=O)NC1CC1)CCCNC(=O)CCNC(=O)CCSCC(=O)NC1CC1.
What is the InChIKey of 2-[[2-[bis[3-[3-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]propyl]amino]acetyl]amino]acetic acid?
The InChIKey is FMTGWYNYVYXFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N8O9S2/c41-25(7-13-35-27(43)9-17-50-21-30(46)38-23-3-4-23)33-11-1-15-40(20-29(45)37-19-32(48)49)16-2-12-34-26(42)8-14-36-28(44)10-18-51-22-31(47)39-24-5-6-24/h23-24H,1-22H2,(H,33,41)(H,34,42)(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,47)(H,48,49).
What are the key properties of 2-[[2-[bis[3-[3-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]propyl]amino]acetyl]amino]acetic acid?
2-[[2-[bis[3-[3-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]propyl]amino]acetyl]amino]acetic acid has a molecular weight of 758.96 g/mol, XLogP of -1.68, 30 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis[3-[3-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]propyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 59002762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).