(2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C22H30BrN3O8 — CID 74627716

IUPAC(2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Br)cc1
InChIInChI=1S/C22H30BrN3O8/c1-2-18(27)26(13-14-6-8-15(23)9-7-14)12-4-3-5-16(20(30)31)24-22(34)25-17(21(32)33)10-11-19(28)29/h6-9,16-17H,2-5,10-13H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H2,24,25,34)/t16-,17-/m0/s1
InChIKeyQPIDQESRWSANLP-IRXDYDNUSA-N
MW544.40 g/mol
LogP2.43
Rot. Bonds15

About (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 74627716) has the molecular formula C22H30BrN3O8 and a molecular weight of 544.40 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID74627716
Molecular FormulaC22H30BrN3O8
Molecular Weight544.40 g/mol
Exact Mass543.12
IUPAC Name(2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Br)cc1
InChIInChI=1S/C22H30BrN3O8/c1-2-18(27)26(13-14-6-8-15(23)9-7-14)12-4-3-5-16(20(30)31)24-22(34)25-17(21(32)33)10-11-19(28)29/h6-9,16-17H,2-5,10-13H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H2,24,25,34)/t16-,17-/m0/s1
InChIKeyQPIDQESRWSANLP-IRXDYDNUSA-N
XLogP2.43
TPSA173.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.40
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
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(S)-2-(3-((S)-1-Carboxy-5-(4-bromobenzylamino)pentyl)ureido)pentanedioic Acid
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CID 24951656
(S)-2-(3-((S)-1-Carboxy-5-(2-iodobenzylamino)pentyl)ureido)-pentanedioic Acid
CID 24951657
(2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
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CID 73353872

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 74627716) is (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is QPIDQESRWSANLP-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H30BrN3O8/c1-2-18(27)26(13-14-6-8-15(23)9-7-14)12-4-3-5-16(20(30)31)24-22(34)25-17(21(32)33)10-11-19(28)29/h6-9,16-17H,2-5,10-13H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H2,24,25,34)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 544.40 g/mol, XLogP of 2.43, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 74627716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).