(2R)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid

C19H26N8O3 — CID 52948941

IUPAC(2R)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid
SMILES[H]/N=C(\N)N1CCN(CCc2cn(CC(=O)N[C@@H](C(=O)O)c3ccccc3)nn2)CC1
InChIInChI=1S/C19H26N8O3/c20-19(21)26-10-8-25(9-11-26)7-6-15-12-27(24-23-15)13-16(28)22-17(18(29)30)14-4-2-1-3-5-14/h1-5,12,17H,6-11,13H2,(H3,20,21)(H,22,28)(H,29,30)/t17-/m1/s1
InChIKeyNBEPHJTXONMPGQ-QGZVFWFLSA-N
MW414.47 g/mol
LogP-0.73
Rot. Bonds8

About (2R)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid

(2R)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid (PubChem CID 52948941) has the molecular formula C19H26N8O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is (2R)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid
PubChem CID52948941
Molecular FormulaC19H26N8O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Name(2R)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid
SMILES[H]/N=C(\N)N1CCN(CCc2cn(CC(=O)N[C@@H](C(=O)O)c3ccccc3)nn2)CC1
InChIInChI=1S/C19H26N8O3/c20-19(21)26-10-8-25(9-11-26)7-6-15-12-27(24-23-15)13-16(28)22-17(18(29)30)14-4-2-1-3-5-14/h1-5,12,17H,6-11,13H2,(H3,20,21)(H,22,28)(H,29,30)/t17-/m1/s1
InChIKeyNBEPHJTXONMPGQ-QGZVFWFLSA-N
XLogP-0.73
TPSA153.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 49783020
US10894807, ID P237
CID 71272759
US10894807, ID P217
CID 71275624
US10894807, ID P065
CID 71275651
(S)-3-[2-(4-Guanidinomethyl[1,2,3]triazol-1-yl)acetylamino]-3-phenylpropionic Acid
CID 52943199
(R)-3-(2-{4-[2-(4-Carbamimidoylpiperazin-1-yl)ethyl][1,2,3]triazol-1-yl}acetylamino)-3-phenylpropionic Acid
CID 52943382
(S)-3-{2-[4-(3-Guanidinopropyl)[1,2,3]triazol-1-yl]acetylamino}-3-phenylpropionic Acid
CID 52948102
(S)-3-{2-[4-(2-Guanidinoethyl)[1,2,3]triazol-1-yl]acetylamino}-3-phenylpropionic Acid
CID 52950165
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid
CID 166635202
(R)-3-{2-[4-(2-Guanidinoethyl)[1,2,3]triazol-1-yl]acetylamino}-3-phenylpropionic Acid
CID 52941929
(S)-3-{2-[4-(4-Carbamimidoylpiperazin-1-ylmethyl)[1,2,3]triazol-1-yl]acetylamino}-3-phenylpropionic Acid
CID 52942589
(R)-3-{2-[4-(3-Guanidinopropyl)[1,2,3]triazol-1-yl]acetylamino}-3-phenylpropionic Acid
CID 52945622

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid (CID 52948941) is (2R)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid is [H]/N=C(\N)N1CCN(CCc2cn(CC(=O)N[C@@H](C(=O)O)c3ccccc3)nn2)CC1.
What is the InChIKey of (2R)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
The InChIKey is NBEPHJTXONMPGQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H26N8O3/c20-19(21)26-10-8-25(9-11-26)7-6-15-12-27(24-23-15)13-16(28)22-17(18(29)30)14-4-2-1-3-5-14/h1-5,12,17H,6-11,13H2,(H3,20,21)(H,22,28)(H,29,30)/t17-/m1/s1.
What are the key properties of (2R)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
(2R)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid has a molecular weight of 414.47 g/mol, XLogP of -0.73, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 52948941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).