(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate;(2R)-5-(diaminomethylideneamino)-2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodophenyl]-2-oxoethyl]pentanoic acid

C41H46I2N10O17 — CID 159913671

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate;(2R)-5-(diaminomethylideneamino)-2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodophenyl]-2-oxoethyl]pentanoic acid
SMILESNC(N)=NCCCC(CC(=O)c1cc(I)cc(C(=O)ON2C(=O)CCC2=O)c1)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.O=C(ON1C(=O)CCC1=O)c1cc(I)cc(C(=O)ON2C(=O)CCC2=O)c1
InChIInChI=1S/C19H21IN4O7.C16H11IN2O8.C6H14N4O2/c20-13-7-11(14(25)9-10(17(28)29)2-1-5-23-19(21)22)6-12(8-13)18(30)31-24-15(26)3-4-16(24)27;17-10-6-8(15(24)26-18-11(20)1-2-12(18)21)5-9(7-10)16(25)27-19-13(22)3-4-14(19)23;7-4(5(11)12)2-1-3-10-6(8)9/h6-8,10H,1-5,9H2,(H,28,29)(H4,21,22,23);5-7H,1-4H2;4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;;4-/m..0/s1
InChIKeyNXMQGVQLNSBFTO-MCIOAOFGSA-N
MW1204.68 g/mol
LogP0.02
Rot. Bonds19

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate;(2R)-5-(diaminomethylideneamino)-2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodophenyl]-2-oxoethyl]pentanoic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate;(2R)-5-(diaminomethylideneamino)-2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodophenyl]-2-oxoethyl]pentanoic acid (PubChem CID 159913671) has the molecular formula C41H46I2N10O17 and a molecular weight of 1204.68 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate;(2R)-5-(diaminomethylideneamino)-2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodophenyl]-2-oxoethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate;(2R)-5-(diaminomethylideneamino)-2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodophenyl]-2-oxoethyl]pentanoic acid
PubChem CID159913671
Molecular FormulaC41H46I2N10O17
Molecular Weight1204.68 g/mol
Exact Mass1204.11
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate;(2R)-5-(diaminomethylideneamino)-2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodophenyl]-2-oxoethyl]pentanoic acid
SMILESNC(N)=NCCCC(CC(=O)c1cc(I)cc(C(=O)ON2C(=O)CCC2=O)c1)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.O=C(ON1C(=O)CCC1=O)c1cc(I)cc(C(=O)ON2C(=O)CCC2=O)c1
InChIInChI=1S/C19H21IN4O7.C16H11IN2O8.C6H14N4O2/c20-13-7-11(14(25)9-10(17(28)29)2-1-5-23-19(21)22)6-12(8-13)18(30)31-24-15(26)3-4-16(24)27;17-10-6-8(15(24)26-18-11(20)1-2-12(18)21)5-9(7-10)16(25)27-19-13(22)3-4-14(19)23;7-4(5(11)12)2-1-3-10-6(8)9/h6-8,10H,1-5,9H2,(H,28,29)(H4,21,22,23);5-7H,1-4H2;4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;;4-/m..0/s1
InChIKeyNXMQGVQLNSBFTO-MCIOAOFGSA-N
XLogP0.02
TPSA437.53 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.68
LogP ≤ 50.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate;(2R)-5-(diaminomethylideneamino)-2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodophenyl]-2-oxoethyl]pentanoic acid with MolForge

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Related Compounds

bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate
CID 146663056
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
(2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate
CID 139351749
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)
CID 158065697
CID 141048538
CID 141048538
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate;(2R)-5-(diaminomethylideneamino)-2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodophenyl]-2-oxoethyl]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate;(2R)-5-(diaminomethylideneamino)-2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodophenyl]-2-oxoethyl]pentanoic acid (CID 159913671) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate;(2R)-5-(diaminomethylideneamino)-2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodophenyl]-2-oxoethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate;(2R)-5-(diaminomethylideneamino)-2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodophenyl]-2-oxoethyl]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate;(2R)-5-(diaminomethylideneamino)-2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodophenyl]-2-oxoethyl]pentanoic acid is NC(N)=NCCCC(CC(=O)c1cc(I)cc(C(=O)ON2C(=O)CCC2=O)c1)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.O=C(ON1C(=O)CCC1=O)c1cc(I)cc(C(=O)ON2C(=O)CCC2=O)c1.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate;(2R)-5-(diaminomethylideneamino)-2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodophenyl]-2-oxoethyl]pentanoic acid?
The InChIKey is NXMQGVQLNSBFTO-MCIOAOFGSA-N. The full InChI is InChI=1S/C19H21IN4O7.C16H11IN2O8.C6H14N4O2/c20-13-7-11(14(25)9-10(17(28)29)2-1-5-23-19(21)22)6-12(8-13)18(30)31-24-15(26)3-4-16(24)27;17-10-6-8(15(24)26-18-11(20)1-2-12(18)21)5-9(7-10)16(25)27-19-13(22)3-4-14(19)23;7-4(5(11)12)2-1-3-10-6(8)9/h6-8,10H,1-5,9H2,(H,28,29)(H4,21,22,23);5-7H,1-4H2;4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;;4-/m..0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate;(2R)-5-(diaminomethylideneamino)-2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodophenyl]-2-oxoethyl]pentanoic acid?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate;(2R)-5-(diaminomethylideneamino)-2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodophenyl]-2-oxoethyl]pentanoic acid has a molecular weight of 1204.68 g/mol, XLogP of 0.02, 19 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate;(2R)-5-(diaminomethylideneamino)-2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodophenyl]-2-oxoethyl]pentanoic acid is sourced from PubChem (CID 159913671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).