(2S)-4-amino-2-[4-[6-[1-[(2S)-5-amino-1,5-dioxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-oxobutanoic acid

C22H27N11O5 — CID 126547107

IUPAC(2S)-4-amino-2-[4-[6-[1-[(2S)-5-amino-1,5-dioxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-oxobutanoic acid
SMILESNC(=O)CC[C@@H](C(=O)N1CCNCC1)n1cc(-c2cccc(-c3cn([C@@H](CC(N)=O)C(=O)O)nn3)n2)nn1
InChIInChI=1S/C22H27N11O5/c23-19(34)5-4-17(21(36)31-8-6-25-7-9-31)32-11-15(27-29-32)13-2-1-3-14(26-13)16-12-33(30-28-16)18(22(37)38)10-20(24)35/h1-3,11-12,17-18,25H,4-10H2,(H2,23,34)(H2,24,35)(H,37,38)/t17-,18-/m0/s1
InChIKeyFTECMFBDZDPZPL-ROUUACIJSA-N
MW525.53 g/mol
LogP-1.66
Rot. Bonds11

About (2S)-4-amino-2-[4-[6-[1-[(2S)-5-amino-1,5-dioxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-oxobutanoic acid

(2S)-4-amino-2-[4-[6-[1-[(2S)-5-amino-1,5-dioxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-oxobutanoic acid (PubChem CID 126547107) has the molecular formula C22H27N11O5 and a molecular weight of 525.53 g/mol. Its IUPAC name is (2S)-4-amino-2-[4-[6-[1-[(2S)-5-amino-1,5-dioxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[4-[6-[1-[(2S)-5-amino-1,5-dioxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-oxobutanoic acid
PubChem CID126547107
Molecular FormulaC22H27N11O5
Molecular Weight525.53 g/mol
Exact Mass525.22
IUPAC Name(2S)-4-amino-2-[4-[6-[1-[(2S)-5-amino-1,5-dioxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-oxobutanoic acid
SMILESNC(=O)CC[C@@H](C(=O)N1CCNCC1)n1cc(-c2cccc(-c3cn([C@@H](CC(N)=O)C(=O)O)nn3)n2)nn1
InChIInChI=1S/C22H27N11O5/c23-19(34)5-4-17(21(36)31-8-6-25-7-9-31)32-11-15(27-29-32)13-2-1-3-14(26-13)16-12-33(30-28-16)18(22(37)38)10-20(24)35/h1-3,11-12,17-18,25H,4-10H2,(H2,23,34)(H2,24,35)(H,37,38)/t17-,18-/m0/s1
InChIKeyFTECMFBDZDPZPL-ROUUACIJSA-N
XLogP-1.66
TPSA230.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S)-4-amino-2-[4-[6-[1-[(2S)-5-amino-1,5-dioxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one
CID 126547396
2-[4-[3-[1-[1-carboxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]triazol-4-yl]phenyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 177155073
2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 126547394
(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one chloride
CID 53312829
(4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid
CID 24978579
3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one
CID 82095210
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771
2-hydrazinyl-2-phenyl-1-piperazin-1-ylethanone
CID 82510408
(3S)-3-[4-(aminomethyl)triazol-1-yl]-4-oxo-4-piperidin-4-ylbutanoic acid
CID 126546989
1-(1,4-diazepan-1-yl)-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119417552
2-amino-4-oxo-4-piperazin-1-ylbutanoic acid
CID 70945873
2-phenyl-1-piperazin-1-ylpropan-1-one
CID 52983882

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[4-[6-[1-[(2S)-5-amino-1,5-dioxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[4-[6-[1-[(2S)-5-amino-1,5-dioxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-oxobutanoic acid (CID 126547107) is (2S)-4-amino-2-[4-[6-[1-[(2S)-5-amino-1,5-dioxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[4-[6-[1-[(2S)-5-amino-1,5-dioxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[4-[6-[1-[(2S)-5-amino-1,5-dioxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-oxobutanoic acid is NC(=O)CC[C@@H](C(=O)N1CCNCC1)n1cc(-c2cccc(-c3cn([C@@H](CC(N)=O)C(=O)O)nn3)n2)nn1.
What is the InChIKey of (2S)-4-amino-2-[4-[6-[1-[(2S)-5-amino-1,5-dioxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-oxobutanoic acid?
The InChIKey is FTECMFBDZDPZPL-ROUUACIJSA-N. The full InChI is InChI=1S/C22H27N11O5/c23-19(34)5-4-17(21(36)31-8-6-25-7-9-31)32-11-15(27-29-32)13-2-1-3-14(26-13)16-12-33(30-28-16)18(22(37)38)10-20(24)35/h1-3,11-12,17-18,25H,4-10H2,(H2,23,34)(H2,24,35)(H,37,38)/t17-,18-/m0/s1.
What are the key properties of (2S)-4-amino-2-[4-[6-[1-[(2S)-5-amino-1,5-dioxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-oxobutanoic acid?
(2S)-4-amino-2-[4-[6-[1-[(2S)-5-amino-1,5-dioxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-oxobutanoic acid has a molecular weight of 525.53 g/mol, XLogP of -1.66, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[4-[6-[1-[(2S)-5-amino-1,5-dioxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 126547107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).