(2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid

C18H21IN4O6 — CID 46228347

IUPAC(2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
SMILESN#CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C18H21IN4O6/c19-12-6-4-11(5-7-12)15(24)21-10-2-1-3-13(16(25)26)22-18(29)23-14(8-9-20)17(27)28/h4-7,13-14H,1-3,8,10H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t13-,14-/m0/s1
InChIKeyCCNPJCBNWINUMF-KBPBESRZSA-N
MW516.29 g/mol
LogP1.31
Rot. Bonds11

About (2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid

(2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid (PubChem CID 46228347) has the molecular formula C18H21IN4O6 and a molecular weight of 516.29 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
PubChem CID46228347
Molecular FormulaC18H21IN4O6
Molecular Weight516.29 g/mol
Exact Mass516.05
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
SMILESN#CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C18H21IN4O6/c19-12-6-4-11(5-7-12)15(24)21-10-2-1-3-13(16(25)26)22-18(29)23-14(8-9-20)17(27)28/h4-7,13-14H,1-3,8,10H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t13-,14-/m0/s1
InChIKeyCCNPJCBNWINUMF-KBPBESRZSA-N
XLogP1.31
TPSA168.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.29
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid with MolForge

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Related Compounds

(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
(2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 155235906
2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990
(2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid
CID 14503337
(2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 165002399
1-N,4-N-bis(5-cyanopentyl)benzene-1,4-dicarboxamide
CID 11783188
(2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
CID 166632398
CID 90695532
CID 90695532
6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 142787581
4-iodo-N-(6-iodohexyl)benzamide
CID 107848472
4-iodo-N-(3-iodopropyl)benzamide
CID 114504016

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid (CID 46228347) is (2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid is N#CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The InChIKey is CCNPJCBNWINUMF-KBPBESRZSA-N. The full InChI is InChI=1S/C18H21IN4O6/c19-12-6-4-11(5-7-12)15(24)21-10-2-1-3-13(16(25)26)22-18(29)23-14(8-9-20)17(27)28/h4-7,13-14H,1-3,8,10H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
(2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid has a molecular weight of 516.29 g/mol, XLogP of 1.31, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 46228347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).