(2S)-2-[[(3S)-3-carboxy-3-[3-[(4-iodobenzoyl)amino]propanoylamino]propyl]carbamoylamino]pentanedioic acid

C20H25IN4O9 — CID 146035557

IUPAC(2S)-2-[[(3S)-3-carboxy-3-[3-[(4-iodobenzoyl)amino]propanoylamino]propyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCC[C@H](NC(=O)CCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C20H25IN4O9/c21-12-3-1-11(2-4-12)17(29)22-10-8-15(26)24-14(19(32)33)7-9-23-20(34)25-13(18(30)31)5-6-16(27)28/h1-4,13-14H,5-10H2,(H,22,29)(H,24,26)(H,27,28)(H,30,31)(H,32,33)(H2,23,25,34)/t13-,14-/m0/s1
InChIKeyGMICYHSMDRPTBB-KBPBESRZSA-N
MW592.34 g/mol
LogP-0.01
Rot. Bonds14

About (2S)-2-[[(3S)-3-carboxy-3-[3-[(4-iodobenzoyl)amino]propanoylamino]propyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(3S)-3-carboxy-3-[3-[(4-iodobenzoyl)amino]propanoylamino]propyl]carbamoylamino]pentanedioic acid (PubChem CID 146035557) has the molecular formula C20H25IN4O9 and a molecular weight of 592.34 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-carboxy-3-[3-[(4-iodobenzoyl)amino]propanoylamino]propyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-carboxy-3-[3-[(4-iodobenzoyl)amino]propanoylamino]propyl]carbamoylamino]pentanedioic acid
PubChem CID146035557
Molecular FormulaC20H25IN4O9
Molecular Weight592.34 g/mol
Exact Mass592.07
IUPAC Name(2S)-2-[[(3S)-3-carboxy-3-[3-[(4-iodobenzoyl)amino]propanoylamino]propyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCC[C@H](NC(=O)CCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C20H25IN4O9/c21-12-3-1-11(2-4-12)17(29)22-10-8-15(26)24-14(19(32)33)7-9-23-20(34)25-13(18(30)31)5-6-16(27)28/h1-4,13-14H,5-10H2,(H,22,29)(H,24,26)(H,27,28)(H,30,31)(H,32,33)(H2,23,25,34)/t13-,14-/m0/s1
InChIKeyGMICYHSMDRPTBB-KBPBESRZSA-N
XLogP-0.01
TPSA211.23 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.34
LogP ≤ 5-0.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Iofolastat
CID 24951655
N-{[(1s)-1-Carboxy-5-{[(4-Iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-Glutamic Acid
CID 24951652
Iofolastat (123I)
CID 25194767
N-benzoylglutamic acid
CID 111218
Dideazaacyclotetrahydrofolic Acid
CID 135884475
(S)-2-(3-((S)-1-carboxy-5-(4-fluorobenzamido)pentyl)ureido)pentanedioic acid
CID 25178768
(2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 118706014
N-Benzoyl-L-glutamic acid
CID 11345724
N2-Benzoyl-L-glutamine
CID 10868697
N~2~-{[(1s)-1-Carboxybut-3-En-1-Yl]carbamoyl}-N~6~-[(4-Iodophenyl)carbonyl]-L-Lysine
CID 44468183
N~2~-[(1-Carboxycyclopropyl)carbamoyl]-N~6~-(4-Iodobenzoyl)-L-Lysine
CID 46227613
N~2~-{[(1s)-1-Carboxy-3-(Methylsulfanyl)propyl]carbamoyl}-N~6~-(4-Iodobenzoyl)-L-Lysine
CID 46228323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3-carboxy-3-[3-[(4-iodobenzoyl)amino]propanoylamino]propyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(3S)-3-carboxy-3-[3-[(4-iodobenzoyl)amino]propanoylamino]propyl]carbamoylamino]pentanedioic acid (CID 146035557) is (2S)-2-[[(3S)-3-carboxy-3-[3-[(4-iodobenzoyl)amino]propanoylamino]propyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(3S)-3-carboxy-3-[3-[(4-iodobenzoyl)amino]propanoylamino]propyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(3S)-3-carboxy-3-[3-[(4-iodobenzoyl)amino]propanoylamino]propyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NCC[C@H](NC(=O)CCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-3-carboxy-3-[3-[(4-iodobenzoyl)amino]propanoylamino]propyl]carbamoylamino]pentanedioic acid?
The InChIKey is GMICYHSMDRPTBB-KBPBESRZSA-N. The full InChI is InChI=1S/C20H25IN4O9/c21-12-3-1-11(2-4-12)17(29)22-10-8-15(26)24-14(19(32)33)7-9-23-20(34)25-13(18(30)31)5-6-16(27)28/h1-4,13-14H,5-10H2,(H,22,29)(H,24,26)(H,27,28)(H,30,31)(H,32,33)(H2,23,25,34)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-carboxy-3-[3-[(4-iodobenzoyl)amino]propanoylamino]propyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(3S)-3-carboxy-3-[3-[(4-iodobenzoyl)amino]propanoylamino]propyl]carbamoylamino]pentanedioic acid has a molecular weight of 592.34 g/mol, XLogP of -0.01, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3-carboxy-3-[3-[(4-iodobenzoyl)amino]propanoylamino]propyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 146035557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).