N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-[bis[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyldisulfanyl]ethyl]amino]propanoylamino]ethyl]amino]propanamide

C80H148N26O20S2 — CID 101243788

IUPACN-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-[bis[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyldisulfanyl]ethyl]amino]propanoylamino]ethyl]amino]propanamide
SMILESCC(=O)NCCNC(=O)CCN(CCNC(=O)CCN(CCSSCCN(CCC(=O)NCCN(CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(C)=O)CCC(=O)NCCN(CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(C)=O)CCC(=O)NCCN(CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(C)=O
InChIInChI=1S/C80H148N26O20S2/c1-61(107)81-21-29-89-69(115)9-41-101(42-10-70(116)90-30-22-82-62(2)108)53-37-97-77(123)17-49-105(50-18-78(124)98-38-54-102(43-11-71(117)91-31-23-83-63(3)109)44-12-72(118)92-32-24-84-64(4)110)57-59-127-128-60-58-106(51-19-79(125)99-39-55-103(45-13-73(119)93-33-25-85-65(5)111)46-14-74(120)94-34-26-86-66(6)112)52-20-80(126)100-40-56-104(47-15-75(121)95-35-27-87-67(7)113)48-16-76(122)96-36-28-88-68(8)114/h9-60H2,1-8H3,(H,81,107)(H,82,108)(H,83,109)(H,84,110)(H,85,111)(H,86,112)(H,87,113)(H,88,114)(H,89,115)(H,90,116)(H,91,117)(H,92,118)(H,93,119)(H,94,120)(H,95,121)(H,96,122)(H,97,123)(H,98,124)(H,99,125)(H,100,126)
InChIKeyLPJSBBXJZRDBLM-UHFFFAOYSA-N
MW1858.36 g/mol
LogP-8.66
Rot. Bonds79

About N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-[bis[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyldisulfanyl]ethyl]amino]propanoylamino]ethyl]amino]propanamide

N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-[bis[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyldisulfanyl]ethyl]amino]propanoylamino]ethyl]amino]propanamide (PubChem CID 101243788) has the molecular formula C80H148N26O20S2 and a molecular weight of 1858.36 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-[bis[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyldisulfanyl]ethyl]amino]propanoylamino]ethyl]amino]propanamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-[bis[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyldisulfanyl]ethyl]amino]propanoylamino]ethyl]amino]propanamide
PubChem CID101243788
Molecular FormulaC80H148N26O20S2
Molecular Weight1858.36 g/mol
Exact Mass1857.08
IUPAC NameN-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-[bis[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyldisulfanyl]ethyl]amino]propanoylamino]ethyl]amino]propanamide
SMILESCC(=O)NCCNC(=O)CCN(CCNC(=O)CCN(CCSSCCN(CCC(=O)NCCN(CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(C)=O)CCC(=O)NCCN(CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(C)=O)CCC(=O)NCCN(CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(C)=O
InChIInChI=1S/C80H148N26O20S2/c1-61(107)81-21-29-89-69(115)9-41-101(42-10-70(116)90-30-22-82-62(2)108)53-37-97-77(123)17-49-105(50-18-78(124)98-38-54-102(43-11-71(117)91-31-23-83-63(3)109)44-12-72(118)92-32-24-84-64(4)110)57-59-127-128-60-58-106(51-19-79(125)99-39-55-103(45-13-73(119)93-33-25-85-65(5)111)46-14-74(120)94-34-26-86-66(6)112)52-20-80(126)100-40-56-104(47-15-75(121)95-35-27-87-67(7)113)48-16-76(122)96-36-28-88-68(8)114/h9-60H2,1-8H3,(H,81,107)(H,82,108)(H,83,109)(H,84,110)(H,85,111)(H,86,112)(H,87,113)(H,88,114)(H,89,115)(H,90,116)(H,91,117)(H,92,118)(H,93,119)(H,94,120)(H,95,121)(H,96,122)(H,97,123)(H,98,124)(H,99,125)(H,100,126)
InChIKeyLPJSBBXJZRDBLM-UHFFFAOYSA-N
XLogP-8.66
TPSA601.44 Ų
H-Bond Donors20
H-Bond Acceptors28
Rotatable Bonds79
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001858.36
LogP ≤ 5-8.66
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-[bis[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyldisulfanyl]ethyl]amino]propanoylamino]ethyl]amino]propanamide with MolForge

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Launch Full Analysis

Related Compounds

N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-(2-sulfanylethyl)amino]propanamide
CID 58991254
N-[2-[bis(2-acetamidoethyl)amino]ethyl]acetamide
CID 14382083
3-[3-oxobutyl(propyl)amino]-N-propylpropanamide
CID 118297775
N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]amino]propanoylamino]ethyl]amino]propanamide
CID 101243782
3-[3-[bis[3-[bis[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-N-[2-(dimethylamino)ethyl]propanamide
CID 167166577
3-[2-acetamidoethyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid
CID 82330021
3-[2-acetamidoethyl(2-hydroxyethyl)amino]-N-oxopropanamide
CID 142305680
methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 134432785
2-(3-acetamidopropanoylamino)ethylcarbamic acid
CID 19805641
N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]propanamide;bis(ethane-1,2-diamine)
CID 159293879
N-(2-acetamidoethyl)-2-(dimethylamino)acetamide;ethane
CID 143571910
N-[2-[bis[3-[2-[[2-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-2-oxoethyl]-[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]-3-(dimethylamino)propanamide
CID 88983416

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-[bis[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyldisulfanyl]ethyl]amino]propanoylamino]ethyl]amino]propanamide?
The IUPAC name of N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-[bis[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyldisulfanyl]ethyl]amino]propanoylamino]ethyl]amino]propanamide (CID 101243788) is N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-[bis[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyldisulfanyl]ethyl]amino]propanoylamino]ethyl]amino]propanamide.
What is the SMILES notation for N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-[bis[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyldisulfanyl]ethyl]amino]propanoylamino]ethyl]amino]propanamide?
The canonical SMILES for N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-[bis[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyldisulfanyl]ethyl]amino]propanoylamino]ethyl]amino]propanamide is CC(=O)NCCNC(=O)CCN(CCNC(=O)CCN(CCSSCCN(CCC(=O)NCCN(CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(C)=O)CCC(=O)NCCN(CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(C)=O)CCC(=O)NCCN(CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(C)=O.
What is the InChIKey of N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-[bis[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyldisulfanyl]ethyl]amino]propanoylamino]ethyl]amino]propanamide?
The InChIKey is LPJSBBXJZRDBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H148N26O20S2/c1-61(107)81-21-29-89-69(115)9-41-101(42-10-70(116)90-30-22-82-62(2)108)53-37-97-77(123)17-49-105(50-18-78(124)98-38-54-102(43-11-71(117)91-31-23-83-63(3)109)44-12-72(118)92-32-24-84-64(4)110)57-59-127-128-60-58-106(51-19-79(125)99-39-55-103(45-13-73(119)93-33-25-85-65(5)111)46-14-74(120)94-34-26-86-66(6)112)52-20-80(126)100-40-56-104(47-15-75(121)95-35-27-87-67(7)113)48-16-76(122)96-36-28-88-68(8)114/h9-60H2,1-8H3,(H,81,107)(H,82,108)(H,83,109)(H,84,110)(H,85,111)(H,86,112)(H,87,113)(H,88,114)(H,89,115)(H,90,116)(H,91,117)(H,92,118)(H,93,119)(H,94,120)(H,95,121)(H,96,122)(H,97,123)(H,98,124)(H,99,125)(H,100,126).
What are the key properties of N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-[bis[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyldisulfanyl]ethyl]amino]propanoylamino]ethyl]amino]propanamide?
N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-[bis[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyldisulfanyl]ethyl]amino]propanoylamino]ethyl]amino]propanamide has a molecular weight of 1858.36 g/mol, XLogP of -8.66, 79 rotatable bonds, 20 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-[bis[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyldisulfanyl]ethyl]amino]propanoylamino]ethyl]amino]propanamide is sourced from PubChem (CID 101243788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).