(2S)-2-[[(2S)-2-carboxy-2-[5-[(4-iodobenzoyl)amino]pentanoylamino]ethyl]carbamoylamino]pentanedioic acid

C21H27IN4O9 — CID 150793150

IUPAC(2S)-2-[[(2S)-2-carboxy-2-[5-[(4-iodobenzoyl)amino]pentanoylamino]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NC[C@H](NC(=O)CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C21H27IN4O9/c22-13-6-4-12(5-7-13)18(30)23-10-2-1-3-16(27)25-15(20(33)34)11-24-21(35)26-14(19(31)32)8-9-17(28)29/h4-7,14-15H,1-3,8-11H2,(H,23,30)(H,25,27)(H,28,29)(H,31,32)(H,33,34)(H2,24,26,35)/t14-,15-/m0/s1
InChIKeyKEGUTRPRRRFREJ-GJZGRUSLSA-N
MW606.37 g/mol
LogP0.38
Rot. Bonds15

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

(2S)-2-[[(2S)-2-carboxy-2-[5-[(4-iodobenzoyl)amino]pentanoylamino]ethyl]carbamoylamino]pentanedioic acid (PubChem CID 150793150) has the molecular formula C21H27IN4O9 and a molecular weight of 606.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-carboxy-2-[5-[(4-iodobenzoyl)amino]pentanoylamino]ethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-carboxy-2-[5-[(4-iodobenzoyl)amino]pentanoylamino]ethyl]carbamoylamino]pentanedioic acid
PubChem CID150793150
Molecular FormulaC21H27IN4O9
Molecular Weight606.37 g/mol
Exact Mass606.08
IUPAC Name(2S)-2-[[(2S)-2-carboxy-2-[5-[(4-iodobenzoyl)amino]pentanoylamino]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NC[C@H](NC(=O)CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C21H27IN4O9/c22-13-6-4-12(5-7-13)18(30)23-10-2-1-3-16(27)25-15(20(33)34)11-24-21(35)26-14(19(31)32)8-9-17(28)29/h4-7,14-15H,1-3,8-11H2,(H,23,30)(H,25,27)(H,28,29)(H,31,32)(H,33,34)(H2,24,26,35)/t14-,15-/m0/s1
InChIKeyKEGUTRPRRRFREJ-GJZGRUSLSA-N
XLogP0.38
TPSA211.23 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.37
LogP ≤ 50.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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-[[(2S)-2-carboxy-2-[5-[(4-iodobenzoyl)amino]pentanoylamino]ethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-carboxy-2-[5-[(4-iodobenzoyl)amino]pentanoylamino]ethyl]carbamoylamino]pentanedioic acid (CID 150793150) is (2S)-2-[[(2S)-2-carboxy-2-[5-[(4-iodobenzoyl)amino]pentanoylamino]ethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-carboxy-2-[5-[(4-iodobenzoyl)amino]pentanoylamino]ethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-carboxy-2-[5-[(4-iodobenzoyl)amino]pentanoylamino]ethyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NC[C@H](NC(=O)CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-carboxy-2-[5-[(4-iodobenzoyl)amino]pentanoylamino]ethyl]carbamoylamino]pentanedioic acid?
The InChIKey is KEGUTRPRRRFREJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H27IN4O9/c22-13-6-4-12(5-7-13)18(30)23-10-2-1-3-16(27)25-15(20(33)34)11-24-21(35)26-14(19(31)32)8-9-17(28)29/h4-7,14-15H,1-3,8-11H2,(H,23,30)(H,25,27)(H,28,29)(H,31,32)(H,33,34)(H2,24,26,35)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-carboxy-2-[5-[(4-iodobenzoyl)amino]pentanoylamino]ethyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(2S)-2-carboxy-2-[5-[(4-iodobenzoyl)amino]pentanoylamino]ethyl]carbamoylamino]pentanedioic acid has a molecular weight of 606.37 g/mol, XLogP of 0.38, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-carboxy-2-[5-[(4-iodobenzoyl)amino]pentanoylamino]ethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 150793150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).