(2S)-2-[[(1S)-1-carboxy-5-[(5-iodopyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid

C18H23IN4O8 — CID 25178941

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[(5-iodopyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1cncc(I)c1)C(=O)O)C(=O)O
InChIInChI=1S/C18H23IN4O8/c19-11-7-10(8-20-9-11)15(26)21-6-2-1-3-12(16(27)28)22-18(31)23-13(17(29)30)4-5-14(24)25/h7-9,12-13H,1-6H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t12-,13-/m0/s1
InChIKeyUMTBXFVMGMLOHV-STQMWFEESA-N
MW550.31 g/mol
LogP0.66
Rot. Bonds13

About (2S)-2-[[(1S)-1-carboxy-5-[(5-iodopyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[(5-iodopyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 25178941) has the molecular formula C18H23IN4O8 and a molecular weight of 550.31 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[(5-iodopyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[(5-iodopyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID25178941
Molecular FormulaC18H23IN4O8
Molecular Weight550.31 g/mol
Exact Mass550.06
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[(5-iodopyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1cncc(I)c1)C(=O)O)C(=O)O
InChIInChI=1S/C18H23IN4O8/c19-11-7-10(8-20-9-11)15(26)21-6-2-1-3-12(16(27)28)22-18(31)23-13(17(29)30)4-5-14(24)25/h7-9,12-13H,1-6H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t12-,13-/m0/s1
InChIKeyUMTBXFVMGMLOHV-STQMWFEESA-N
XLogP0.66
TPSA195.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.31
LogP ≤ 50.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Piflufolastat F-18
CID 52950901
N-((((1S)-1-Carboxy-5-(((6-fluoro-3-pyridinyl)carbonyl)amino)pentyl)amino)carbonyl)-L-glutamic acid
CID 71532123
(2~{S})-2-[[(2~{S})-6-[2-[(6-fluoranylpyridin-3-yl)carbonylamino]ethyl-phenyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
CID 135121381
N~2~-{[(1s)-1-Carboxy-2-(Pyridin-4-Yl)ethyl]carbamoyl}-N~6~-(4-Iodobenzoyl)-L-Lysine
CID 46228364
(S)-2-(3-((S)-1-carboxy-2-(pyridin-3-yl)ethyl)ureido)-6-(4-iodobenzamido)hexanoic acid
CID 46228365
(2S)-2-[[(1S)-1-carboxy-5-[[(1S)-1-(6-fluoro-3-pyridinyl)ethyl]amino]-5-oxopentyl]carbamoylamino]pentanedioic acid
CID 145981270
(2S)-2-[[(1S)-1-carboxy-5-[2-[(6-fluoropyridine-3-carbonyl)amino]ethylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid
CID 145986913
US10894807, ID P004
CID 71275434
US10894807, ID P133
CID 71275699
(2S)-2-[5-[(6-fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
CID 155883782
(2S)-2-[5-[(5-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
CID 155883783
DL-Leucine, N-(3-pyridinylcarbonyl)-
CID 919786

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(5-iodopyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(5-iodopyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid (CID 25178941) is (2S)-2-[[(1S)-1-carboxy-5-[(5-iodopyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[(5-iodopyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[(5-iodopyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1cncc(I)c1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[(5-iodopyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is UMTBXFVMGMLOHV-STQMWFEESA-N. The full InChI is InChI=1S/C18H23IN4O8/c19-11-7-10(8-20-9-11)15(26)21-6-2-1-3-12(16(27)28)22-18(31)23-13(17(29)30)4-5-14(24)25/h7-9,12-13H,1-6H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[(5-iodopyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[(5-iodopyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 550.31 g/mol, XLogP of 0.66, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[(5-iodopyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 25178941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).