(2S)-2-[[(1S)-5-[[4-[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C31H47N7O12 — CID 122617247

IUPAC(2S)-2-[[(1S)-5-[[4-[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESNCCOCCOCCOCCOCCn1cc(-c2ccc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)nn1
InChIInChI=1S/C31H47N7O12/c32-10-13-47-15-17-49-19-20-50-18-16-48-14-12-38-21-26(36-37-38)22-4-6-23(7-5-22)28(41)33-11-2-1-3-24(29(42)43)34-31(46)35-25(30(44)45)8-9-27(39)40/h4-7,21,24-25H,1-3,8-20,32H2,(H,33,41)(H,39,40)(H,42,43)(H,44,45)(H2,34,35,46)/t24-,25-/m0/s1
InChIKeyUOZNOOMIBZKSKZ-DQEYMECFSA-N
MW709.75 g/mol
LogP-0.06
Rot. Bonds28

About (2S)-2-[[(1S)-5-[[4-[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[4-[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 122617247) has the molecular formula C31H47N7O12 and a molecular weight of 709.75 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[4-[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[[4-[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID122617247
Molecular FormulaC31H47N7O12
Molecular Weight709.75 g/mol
Exact Mass709.33
IUPAC Name(2S)-2-[[(1S)-5-[[4-[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESNCCOCCOCCOCCOCCn1cc(-c2ccc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)nn1
InChIInChI=1S/C31H47N7O12/c32-10-13-47-15-17-49-19-20-50-18-16-48-14-12-38-21-26(36-37-38)22-4-6-23(7-5-22)28(41)33-11-2-1-3-24(29(42)43)34-31(46)35-25(30(44)45)8-9-27(39)40/h4-7,21,24-25H,1-3,8-20,32H2,(H,33,41)(H,39,40)(H,42,43)(H,44,45)(H2,34,35,46)/t24-,25-/m0/s1
InChIKeyUOZNOOMIBZKSKZ-DQEYMECFSA-N
XLogP-0.06
TPSA275.78 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.75
LogP ≤ 5-0.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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-[[4-[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[[4-[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 122617247) is (2S)-2-[[(1S)-5-[[4-[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[[4-[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[[4-[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is NCCOCCOCCOCCOCCn1cc(-c2ccc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)nn1.
What is the InChIKey of (2S)-2-[[(1S)-5-[[4-[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is UOZNOOMIBZKSKZ-DQEYMECFSA-N. The full InChI is InChI=1S/C31H47N7O12/c32-10-13-47-15-17-49-19-20-50-18-16-48-14-12-38-21-26(36-37-38)22-4-6-23(7-5-22)28(41)33-11-2-1-3-24(29(42)43)34-31(46)35-25(30(44)45)8-9-27(39)40/h4-7,21,24-25H,1-3,8-20,32H2,(H,33,41)(H,39,40)(H,42,43)(H,44,45)(H2,34,35,46)/t24-,25-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[[4-[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[[4-[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 709.75 g/mol, XLogP of -0.06, 28 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[4-[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 122617247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).