1-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]cyclopropane-1-carboxylic acid

C18H22IN3O6 — CID 46227613

IUPAC1-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]cyclopropane-1-carboxylic acid
SMILESO=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)NC1(C(=O)O)CC1
InChIInChI=1S/C18H22IN3O6/c19-12-6-4-11(5-7-12)14(23)20-10-2-1-3-13(15(24)25)21-17(28)22-18(8-9-18)16(26)27/h4-7,13H,1-3,8-10H2,(H,20,23)(H,24,25)(H,26,27)(H2,21,22,28)/t13-/m0/s1
InChIKeyVRNHYZLBDDWTFH-ZDUSSCGKSA-N
MW503.29 g/mol
LogP1.56
Rot. Bonds10

About 1-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]cyclopropane-1-carboxylic acid

1-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]cyclopropane-1-carboxylic acid (PubChem CID 46227613) has the molecular formula C18H22IN3O6 and a molecular weight of 503.29 g/mol. Its IUPAC name is 1-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]cyclopropane-1-carboxylic acid
PubChem CID46227613
Molecular FormulaC18H22IN3O6
Molecular Weight503.29 g/mol
Exact Mass503.06
IUPAC Name1-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]cyclopropane-1-carboxylic acid
SMILESO=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)NC1(C(=O)O)CC1
InChIInChI=1S/C18H22IN3O6/c19-12-6-4-11(5-7-12)14(23)20-10-2-1-3-13(15(24)25)21-17(28)22-18(8-9-18)16(26)27/h4-7,13H,1-3,8-10H2,(H,20,23)(H,24,25)(H,26,27)(H2,21,22,28)/t13-/m0/s1
InChIKeyVRNHYZLBDDWTFH-ZDUSSCGKSA-N
XLogP1.56
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.29
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-Iodobenzoyl)glycine
CID 8614
Benzoyl-L-arginine
CID 97369
(2S)-3-methyl-2-(phenylformamido)butanoic acid
CID 730290
Benzoyl-L-phenylalanine
CID 97370
Iofolastat
CID 24951655
N-{[(1s)-1-Carboxy-5-{[(4-Iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-Glutamic Acid
CID 24951652
Iofolastat (123I)
CID 25194767
N-benzoyl-D-alanine
CID 91514
N-benzoylglutamic acid
CID 111218
(2~{S})-2-[[(3~{S})-3-[3-[(4-iodophenyl)carbonylamino]propanoylamino]-4-oxidanyl-4-oxidanylidene-butyl]carbamoylamino]pentanedioic acid
CID 146035557
(S)-2-(3-((S)-1-carboxy-5-(4-fluorobenzamido)pentyl)ureido)pentanedioic acid
CID 25178768
6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic Acid
CID 5159834

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]cyclopropane-1-carboxylic acid (CID 46227613) is 1-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]cyclopropane-1-carboxylic acid is O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)NC1(C(=O)O)CC1.
What is the InChIKey of 1-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]cyclopropane-1-carboxylic acid?
The InChIKey is VRNHYZLBDDWTFH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22IN3O6/c19-12-6-4-11(5-7-12)14(23)20-10-2-1-3-13(15(24)25)21-17(28)22-18(8-9-18)16(26)27/h4-7,13H,1-3,8-10H2,(H,20,23)(H,24,25)(H,26,27)(H2,21,22,28)/t13-/m0/s1.
What are the key properties of 1-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]cyclopropane-1-carboxylic acid?
1-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]cyclopropane-1-carboxylic acid has a molecular weight of 503.29 g/mol, XLogP of 1.56, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 46227613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).