N-[3-[2-acetamidoethyl(methyl)amino]propyl]-3-[3-[2-[3-[3-acetamidopropyl(methyl)amino]propylamino]-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanamide

C26H47N7O6S — CID 91328450

IUPACN-[3-[2-acetamidoethyl(methyl)amino]propyl]-3-[3-[2-[3-[3-acetamidopropyl(methyl)amino]propylamino]-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanamide
SMILESCC(=O)NCCCN(C)CCCNC(=O)CSc1cc(O)n(CCC(=O)NCCCN(C)CCNC(C)=O)c1O
InChIInChI=1S/C26H47N7O6S/c1-20(34)27-9-5-13-31(3)14-7-11-30-24(37)19-40-22-18-25(38)33(26(22)39)16-8-23(36)29-10-6-15-32(4)17-12-28-21(2)35/h18,38-39H,5-17,19H2,1-4H3,(H,27,34)(H,28,35)(H,29,36)(H,30,37)
InChIKeyIYZYMXRXFBCKNM-UHFFFAOYSA-N
MW585.77 g/mol
LogP-0.08
Rot. Bonds21

About N-[3-[2-acetamidoethyl(methyl)amino]propyl]-3-[3-[2-[3-[3-acetamidopropyl(methyl)amino]propylamino]-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanamide

N-[3-[2-acetamidoethyl(methyl)amino]propyl]-3-[3-[2-[3-[3-acetamidopropyl(methyl)amino]propylamino]-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanamide (PubChem CID 91328450) has the molecular formula C26H47N7O6S and a molecular weight of 585.77 g/mol. Its IUPAC name is N-[3-[2-acetamidoethyl(methyl)amino]propyl]-3-[3-[2-[3-[3-acetamidopropyl(methyl)amino]propylamino]-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanamide.

Molecular Properties

Compound NameN-[3-[2-acetamidoethyl(methyl)amino]propyl]-3-[3-[2-[3-[3-acetamidopropyl(methyl)amino]propylamino]-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanamide
PubChem CID91328450
Molecular FormulaC26H47N7O6S
Molecular Weight585.77 g/mol
Exact Mass585.33
IUPAC NameN-[3-[2-acetamidoethyl(methyl)amino]propyl]-3-[3-[2-[3-[3-acetamidopropyl(methyl)amino]propylamino]-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanamide
SMILESCC(=O)NCCCN(C)CCCNC(=O)CSc1cc(O)n(CCC(=O)NCCCN(C)CCNC(C)=O)c1O
InChIInChI=1S/C26H47N7O6S/c1-20(34)27-9-5-13-31(3)14-7-11-30-24(37)19-40-22-18-25(38)33(26(22)39)16-8-23(36)29-10-6-15-32(4)17-12-28-21(2)35/h18,38-39H,5-17,19H2,1-4H3,(H,27,34)(H,28,35)(H,29,36)(H,30,37)
InChIKeyIYZYMXRXFBCKNM-UHFFFAOYSA-N
XLogP-0.08
TPSA168.27 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 5-0.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-acetamidoethyl(methyl)amino]propyl]-3-[3-[2-[3-[3-acetamidopropyl(methyl)amino]propylamino]-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanamide?
The IUPAC name of N-[3-[2-acetamidoethyl(methyl)amino]propyl]-3-[3-[2-[3-[3-acetamidopropyl(methyl)amino]propylamino]-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanamide (CID 91328450) is N-[3-[2-acetamidoethyl(methyl)amino]propyl]-3-[3-[2-[3-[3-acetamidopropyl(methyl)amino]propylamino]-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanamide.
What is the SMILES notation for N-[3-[2-acetamidoethyl(methyl)amino]propyl]-3-[3-[2-[3-[3-acetamidopropyl(methyl)amino]propylamino]-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanamide?
The canonical SMILES for N-[3-[2-acetamidoethyl(methyl)amino]propyl]-3-[3-[2-[3-[3-acetamidopropyl(methyl)amino]propylamino]-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanamide is CC(=O)NCCCN(C)CCCNC(=O)CSc1cc(O)n(CCC(=O)NCCCN(C)CCNC(C)=O)c1O.
What is the InChIKey of N-[3-[2-acetamidoethyl(methyl)amino]propyl]-3-[3-[2-[3-[3-acetamidopropyl(methyl)amino]propylamino]-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanamide?
The InChIKey is IYZYMXRXFBCKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N7O6S/c1-20(34)27-9-5-13-31(3)14-7-11-30-24(37)19-40-22-18-25(38)33(26(22)39)16-8-23(36)29-10-6-15-32(4)17-12-28-21(2)35/h18,38-39H,5-17,19H2,1-4H3,(H,27,34)(H,28,35)(H,29,36)(H,30,37).
What are the key properties of N-[3-[2-acetamidoethyl(methyl)amino]propyl]-3-[3-[2-[3-[3-acetamidopropyl(methyl)amino]propylamino]-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanamide?
N-[3-[2-acetamidoethyl(methyl)amino]propyl]-3-[3-[2-[3-[3-acetamidopropyl(methyl)amino]propylamino]-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanamide has a molecular weight of 585.77 g/mol, XLogP of -0.08, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-acetamidoethyl(methyl)amino]propyl]-3-[3-[2-[3-[3-acetamidopropyl(methyl)amino]propylamino]-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanamide is sourced from PubChem (CID 91328450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).