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

C21H28BrN3O8 — CID 74627713

IUPAC(2S)-2-[[(1S)-5-[acetyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Br)cc1
InChIInChI=1S/C21H28BrN3O8/c1-13(26)25(12-14-5-7-15(22)8-6-14)11-3-2-4-16(19(29)30)23-21(33)24-17(20(31)32)9-10-18(27)28/h5-8,16-17H,2-4,9-12H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H2,23,24,33)/t16-,17-/m0/s1
InChIKeyARLQMQGVVFXZCW-IRXDYDNUSA-N
MW530.37 g/mol
LogP2.04
Rot. Bonds14

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

(2S)-2-[[(1S)-5-[acetyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 74627713) has the molecular formula C21H28BrN3O8 and a molecular weight of 530.37 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[acetyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[acetyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID74627713
Molecular FormulaC21H28BrN3O8
Molecular Weight530.37 g/mol
Exact Mass529.11
IUPAC Name(2S)-2-[[(1S)-5-[acetyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Br)cc1
InChIInChI=1S/C21H28BrN3O8/c1-13(26)25(12-14-5-7-15(22)8-6-14)11-3-2-4-16(19(29)30)23-21(33)24-17(20(31)32)9-10-18(27)28/h5-8,16-17H,2-4,9-12H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H2,23,24,33)/t16-,17-/m0/s1
InChIKeyARLQMQGVVFXZCW-IRXDYDNUSA-N
XLogP2.04
TPSA173.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.37
LogP ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[acetyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[acetyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 74627713) is (2S)-2-[[(1S)-5-[acetyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[acetyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[acetyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CC(=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-[acetyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is ARLQMQGVVFXZCW-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H28BrN3O8/c1-13(26)25(12-14-5-7-15(22)8-6-14)11-3-2-4-16(19(29)30)23-21(33)24-17(20(31)32)9-10-18(27)28/h5-8,16-17H,2-4,9-12H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H2,23,24,33)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[acetyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[acetyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 530.37 g/mol, XLogP of 2.04, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[acetyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 74627713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).