(2S)-2-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid

C19H24IN3O8 — CID 24951652

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
InChIKeyROXRILBFJQYPNZ-KBPBESRZSA-N
MW549.32 g/mol
LogP1.26
Rot. Bonds13

About (2S)-2-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 24951652) has the molecular formula C19H24IN3O8 and a molecular weight of 549.32 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID24951652
Molecular FormulaC19H24IN3O8
Molecular Weight549.32 g/mol
Exact Mass549.06
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
InChIKeyROXRILBFJQYPNZ-KBPBESRZSA-N
XLogP1.26
TPSA182.13 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.32
LogP ≤ 51.26
H-Bond Donors ≤ 56
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-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid (CID 24951652) is (2S)-2-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)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-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is ROXRILBFJQYPNZ-KBPBESRZSA-N. The full InChI is InChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 549.32 g/mol, XLogP of 1.26, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 24951652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).