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

C22H25IN4O6 — CID 46228364

IUPAC(2S)-2-[[(1S)-1-carboxy-2-pyridin-4-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
SMILESO=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](Cc1ccncc1)C(=O)O
InChIInChI=1S/C22H25IN4O6/c23-16-6-4-15(5-7-16)19(28)25-10-2-1-3-17(20(29)30)26-22(33)27-18(21(31)32)13-14-8-11-24-12-9-14/h4-9,11-12,17-18H,1-3,10,13H2,(H,25,28)(H,29,30)(H,31,32)(H2,26,27,33)/t17-,18-/m0/s1
InChIKeyAHYKHJQLXJPPOS-ROUUACIJSA-N
MW568.37 g/mol
LogP2.03
Rot. Bonds12

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

(2S)-2-[[(1S)-1-carboxy-2-pyridin-4-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid (PubChem CID 46228364) has the molecular formula C22H25IN4O6 and a molecular weight of 568.37 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-pyridin-4-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-pyridin-4-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
PubChem CID46228364
Molecular FormulaC22H25IN4O6
Molecular Weight568.37 g/mol
Exact Mass568.08
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-pyridin-4-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
SMILESO=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](Cc1ccncc1)C(=O)O
InChIInChI=1S/C22H25IN4O6/c23-16-6-4-15(5-7-16)19(28)25-10-2-1-3-17(20(29)30)26-22(33)27-18(21(31)32)13-14-8-11-24-12-9-14/h4-9,11-12,17-18H,1-3,10,13H2,(H,25,28)(H,29,30)(H,31,32)(H2,26,27,33)/t17-,18-/m0/s1
InChIKeyAHYKHJQLXJPPOS-ROUUACIJSA-N
XLogP2.03
TPSA157.72 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.37
LogP ≤ 52.03
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-pyridin-4-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-pyridin-4-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid (CID 46228364) is (2S)-2-[[(1S)-1-carboxy-2-pyridin-4-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-pyridin-4-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-pyridin-4-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid is O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](Cc1ccncc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-pyridin-4-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The InChIKey is AHYKHJQLXJPPOS-ROUUACIJSA-N. The full InChI is InChI=1S/C22H25IN4O6/c23-16-6-4-15(5-7-16)19(28)25-10-2-1-3-17(20(29)30)26-22(33)27-18(21(31)32)13-14-8-11-24-12-9-14/h4-9,11-12,17-18H,1-3,10,13H2,(H,25,28)(H,29,30)(H,31,32)(H2,26,27,33)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-pyridin-4-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
(2S)-2-[[(1S)-1-carboxy-2-pyridin-4-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid has a molecular weight of 568.37 g/mol, XLogP of 2.03, 12 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-pyridin-4-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 46228364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).