N-[2-[[2-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-2-oxoethyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]-4-methylsulfanylbenzamide;methyl prop-2-enoate

C83H158N30O17S — CID 161232978

IUPACN-[2-[[2-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-2-oxoethyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]-4-methylsulfanylbenzamide;methyl prop-2-enoate
SMILESC=CC(=O)OC.CSc1ccc(C(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)cc1
InChIInChI=1S/C79H152N30O15S.C4H6O2/c1-125-64-4-2-63(3-5-64)79(124)102-41-61-109(62-78(123)101-40-60-108(52-16-75(120)98-37-57-105(46-10-69(114)92-31-23-84)47-11-70(115)93-32-24-85)53-17-76(121)99-38-58-106(48-12-71(116)94-33-25-86)49-13-72(117)95-34-26-87)54-18-77(122)100-39-59-107(50-14-73(118)96-35-55-103(42-6-65(110)88-27-19-80)43-7-66(111)89-28-20-81)51-15-74(119)97-36-56-104(44-8-67(112)90-29-21-82)45-9-68(113)91-30-22-83;1-3-4(5)6-2/h2-5H,6-62,80-87H2,1H3,(H,88,110)(H,89,111)(H,90,112)(H,91,113)(H,92,114)(H,93,115)(H,94,116)(H,95,117)(H,96,118)(H,97,119)(H,98,120)(H,99,121)(H,100,122)(H,101,123)(H,102,124);3H,1H2,2H3
InChIKeyUYZPMNIPKPINDG-UHFFFAOYSA-N
MW1880.44 g/mol
LogP-11.03
Rot. Bonds81

About N-[2-[[2-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-2-oxoethyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]-4-methylsulfanylbenzamide;methyl prop-2-enoate

N-[2-[[2-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-2-oxoethyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]-4-methylsulfanylbenzamide;methyl prop-2-enoate (PubChem CID 161232978) has the molecular formula C83H158N30O17S and a molecular weight of 1880.44 g/mol. Its IUPAC name is N-[2-[[2-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-2-oxoethyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]-4-methylsulfanylbenzamide;methyl prop-2-enoate.

Molecular Properties

Compound NameN-[2-[[2-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-2-oxoethyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]-4-methylsulfanylbenzamide;methyl prop-2-enoate
PubChem CID161232978
Molecular FormulaC83H158N30O17S
Molecular Weight1880.44 g/mol
Exact Mass1879.21
IUPAC NameN-[2-[[2-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-2-oxoethyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]-4-methylsulfanylbenzamide;methyl prop-2-enoate
SMILESC=CC(=O)OC.CSc1ccc(C(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)cc1
InChIInChI=1S/C79H152N30O15S.C4H6O2/c1-125-64-4-2-63(3-5-64)79(124)102-41-61-109(62-78(123)101-40-60-108(52-16-75(120)98-37-57-105(46-10-69(114)92-31-23-84)47-11-70(115)93-32-24-85)53-17-76(121)99-38-58-106(48-12-71(116)94-33-25-86)49-13-72(117)95-34-26-87)54-18-77(122)100-39-59-107(50-14-73(118)96-35-55-103(42-6-65(110)88-27-19-80)43-7-66(111)89-28-20-81)51-15-74(119)97-36-56-104(44-8-67(112)90-29-21-82)45-9-68(113)91-30-22-83;1-3-4(5)6-2/h2-5H,6-62,80-87H2,1H3,(H,88,110)(H,89,111)(H,90,112)(H,91,113)(H,92,114)(H,93,115)(H,94,116)(H,95,117)(H,96,118)(H,97,119)(H,98,120)(H,99,121)(H,100,122)(H,101,123)(H,102,124);3H,1H2,2H3
InChIKeyUYZPMNIPKPINDG-UHFFFAOYSA-N
XLogP-11.03
TPSA693.64 Ų
H-Bond Donors23
H-Bond Acceptors33
Rotatable Bonds81
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001880.44
LogP ≤ 5-11.03
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[[2-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-2-oxoethyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]-4-methylsulfanylbenzamide;methyl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-2-oxoethyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]-4-methylsulfanylbenzamide;methyl prop-2-enoate?
The IUPAC name of N-[2-[[2-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-2-oxoethyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]-4-methylsulfanylbenzamide;methyl prop-2-enoate (CID 161232978) is N-[2-[[2-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-2-oxoethyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]-4-methylsulfanylbenzamide;methyl prop-2-enoate.
What is the SMILES notation for N-[2-[[2-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-2-oxoethyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]-4-methylsulfanylbenzamide;methyl prop-2-enoate?
The canonical SMILES for N-[2-[[2-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-2-oxoethyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]-4-methylsulfanylbenzamide;methyl prop-2-enoate is C=CC(=O)OC.CSc1ccc(C(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)cc1.
What is the InChIKey of N-[2-[[2-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-2-oxoethyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]-4-methylsulfanylbenzamide;methyl prop-2-enoate?
The InChIKey is UYZPMNIPKPINDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H152N30O15S.C4H6O2/c1-125-64-4-2-63(3-5-64)79(124)102-41-61-109(62-78(123)101-40-60-108(52-16-75(120)98-37-57-105(46-10-69(114)92-31-23-84)47-11-70(115)93-32-24-85)53-17-76(121)99-38-58-106(48-12-71(116)94-33-25-86)49-13-72(117)95-34-26-87)54-18-77(122)100-39-59-107(50-14-73(118)96-35-55-103(42-6-65(110)88-27-19-80)43-7-66(111)89-28-20-81)51-15-74(119)97-36-56-104(44-8-67(112)90-29-21-82)45-9-68(113)91-30-22-83;1-3-4(5)6-2/h2-5H,6-62,80-87H2,1H3,(H,88,110)(H,89,111)(H,90,112)(H,91,113)(H,92,114)(H,93,115)(H,94,116)(H,95,117)(H,96,118)(H,97,119)(H,98,120)(H,99,121)(H,100,122)(H,101,123)(H,102,124);3H,1H2,2H3.
What are the key properties of N-[2-[[2-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-2-oxoethyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]-4-methylsulfanylbenzamide;methyl prop-2-enoate?
N-[2-[[2-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-2-oxoethyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]-4-methylsulfanylbenzamide;methyl prop-2-enoate has a molecular weight of 1880.44 g/mol, XLogP of -11.03, 81 rotatable bonds, 23 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-2-oxoethyl]-[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl]-4-methylsulfanylbenzamide;methyl prop-2-enoate is sourced from PubChem (CID 161232978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).