2-[3-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]prop-1-en-2-ylamino]-3-(trioxidanylsulfanyl)propanoic acid;2-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(trioxidanylsulfanyl)propyl]-2,4-dioxopyrimidin-1-yl]acetic acid

C37H59N11O16S2 — CID 159293875

IUPAC2-[3-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]prop-1-en-2-ylamino]-3-(trioxidanylsulfanyl)propanoic acid;2-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(trioxidanylsulfanyl)propyl]-2,4-dioxopyrimidin-1-yl]acetic acid
SMILESC=C(Cn1c(=O)c(C)cn(CCNC(=O)CN2CCN(C)CC2)c1=O)NC(CSOOO)C(=O)O.Cc1cn(CC(=O)O)c(=O)n(CC(CSOOO)NC(=O)CN2CCN(C)CC2)c1=O
InChIInChI=1S/C20H32N6O8S.C17H27N5O8S/c1-14-10-25(5-4-21-17(27)12-24-8-6-23(3)7-9-24)20(31)26(18(14)28)11-15(2)22-16(19(29)30)13-35-34-33-32;1-12-7-21(10-15(24)25)17(27)22(16(12)26)8-13(11-31-30-29-28)18-14(23)9-20-5-3-19(2)4-6-20/h10,16,22,32H,2,4-9,11-13H2,1,3H3,(H,21,27)(H,29,30);7,13,28H,3-6,8-11H2,1-2H3,(H,18,23)(H,24,25)
InChIKeyLALWBNJJUVPUCN-UHFFFAOYSA-N
MW978.07 g/mol
LogP-3.49
Rot. Bonds25

About 2-[3-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]prop-1-en-2-ylamino]-3-(trioxidanylsulfanyl)propanoic acid;2-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(trioxidanylsulfanyl)propyl]-2,4-dioxopyrimidin-1-yl]acetic acid

2-[3-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]prop-1-en-2-ylamino]-3-(trioxidanylsulfanyl)propanoic acid;2-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(trioxidanylsulfanyl)propyl]-2,4-dioxopyrimidin-1-yl]acetic acid (PubChem CID 159293875) has the molecular formula C37H59N11O16S2 and a molecular weight of 978.07 g/mol. Its IUPAC name is 2-[3-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]prop-1-en-2-ylamino]-3-(trioxidanylsulfanyl)propanoic acid;2-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(trioxidanylsulfanyl)propyl]-2,4-dioxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]prop-1-en-2-ylamino]-3-(trioxidanylsulfanyl)propanoic acid;2-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(trioxidanylsulfanyl)propyl]-2,4-dioxopyrimidin-1-yl]acetic acid
PubChem CID159293875
Molecular FormulaC37H59N11O16S2
Molecular Weight978.07 g/mol
Exact Mass977.36
IUPAC Name2-[3-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]prop-1-en-2-ylamino]-3-(trioxidanylsulfanyl)propanoic acid;2-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(trioxidanylsulfanyl)propyl]-2,4-dioxopyrimidin-1-yl]acetic acid
SMILESC=C(Cn1c(=O)c(C)cn(CCNC(=O)CN2CCN(C)CC2)c1=O)NC(CSOOO)C(=O)O.Cc1cn(CC(=O)O)c(=O)n(CC(CSOOO)NC(=O)CN2CCN(C)CC2)c1=O
InChIInChI=1S/C20H32N6O8S.C17H27N5O8S/c1-14-10-25(5-4-21-17(27)12-24-8-6-23(3)7-9-24)20(31)26(18(14)28)11-15(2)22-16(19(29)30)13-35-34-33-32;1-12-7-21(10-15(24)25)17(27)22(16(12)26)8-13(11-31-30-29-28)18-14(23)9-20-5-3-19(2)4-6-20/h10,16,22,32H,2,4-9,11-13H2,1,3H3,(H,21,27)(H,29,30);7,13,28H,3-6,8-11H2,1-2H3,(H,18,23)(H,24,25)
InChIKeyLALWBNJJUVPUCN-UHFFFAOYSA-N
XLogP-3.49
TPSA323.17 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.07
LogP ≤ 5-3.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]prop-1-en-2-ylamino]-3-(trioxidanylsulfanyl)propanoic acid;2-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(trioxidanylsulfanyl)propyl]-2,4-dioxopyrimidin-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetate
CID 163462015
(2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid
CID 59921848
bis(N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide);methane
CID 157343011
2-[4,7-bis(carboxymethyl)-10-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632166
2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2S,3S)-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 156653233
2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 122577878
N-[2-(2-aminoethoxy)ethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 175195064
2-[7-ethyl-4-methyl-10-[2-[[(2R)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 91161077
2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 20617712
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167457689
N-[3-(dimethylamino)propyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 108995187
3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid
CID 62230217

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]prop-1-en-2-ylamino]-3-(trioxidanylsulfanyl)propanoic acid;2-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(trioxidanylsulfanyl)propyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]prop-1-en-2-ylamino]-3-(trioxidanylsulfanyl)propanoic acid;2-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(trioxidanylsulfanyl)propyl]-2,4-dioxopyrimidin-1-yl]acetic acid (CID 159293875) is 2-[3-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]prop-1-en-2-ylamino]-3-(trioxidanylsulfanyl)propanoic acid;2-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(trioxidanylsulfanyl)propyl]-2,4-dioxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]prop-1-en-2-ylamino]-3-(trioxidanylsulfanyl)propanoic acid;2-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(trioxidanylsulfanyl)propyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]prop-1-en-2-ylamino]-3-(trioxidanylsulfanyl)propanoic acid;2-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(trioxidanylsulfanyl)propyl]-2,4-dioxopyrimidin-1-yl]acetic acid is C=C(Cn1c(=O)c(C)cn(CCNC(=O)CN2CCN(C)CC2)c1=O)NC(CSOOO)C(=O)O.Cc1cn(CC(=O)O)c(=O)n(CC(CSOOO)NC(=O)CN2CCN(C)CC2)c1=O.
What is the InChIKey of 2-[3-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]prop-1-en-2-ylamino]-3-(trioxidanylsulfanyl)propanoic acid;2-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(trioxidanylsulfanyl)propyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The InChIKey is LALWBNJJUVPUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O8S.C17H27N5O8S/c1-14-10-25(5-4-21-17(27)12-24-8-6-23(3)7-9-24)20(31)26(18(14)28)11-15(2)22-16(19(29)30)13-35-34-33-32;1-12-7-21(10-15(24)25)17(27)22(16(12)26)8-13(11-31-30-29-28)18-14(23)9-20-5-3-19(2)4-6-20/h10,16,22,32H,2,4-9,11-13H2,1,3H3,(H,21,27)(H,29,30);7,13,28H,3-6,8-11H2,1-2H3,(H,18,23)(H,24,25).
What are the key properties of 2-[3-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]prop-1-en-2-ylamino]-3-(trioxidanylsulfanyl)propanoic acid;2-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(trioxidanylsulfanyl)propyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
2-[3-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]prop-1-en-2-ylamino]-3-(trioxidanylsulfanyl)propanoic acid;2-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(trioxidanylsulfanyl)propyl]-2,4-dioxopyrimidin-1-yl]acetic acid has a molecular weight of 978.07 g/mol, XLogP of -3.49, 25 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]prop-1-en-2-ylamino]-3-(trioxidanylsulfanyl)propanoic acid;2-[5-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(trioxidanylsulfanyl)propyl]-2,4-dioxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 159293875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).