[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate

C22H32N8O3 — CID 164908617

IUPAC[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)[C@@H](N)CCCCN)nc1N
InChIInChI=1S/C22H32N8O3/c1-13(2)19(25)22(32)33-17-9-4-3-8-15(17)29-30-16-10-11-18(27-20(16)26)28-21(31)14(24)7-5-6-12-23/h3-4,8-11,13-14,19H,5-7,12,23-25H2,1-2H3,(H3,26,27,28,31)/b30-29+/t14-,19-/m0/s1
InChIKeyRSNSAHKLGRMVNM-SAQRHLFXSA-N
MW456.55 g/mol
LogP2.36
Rot. Bonds11

About [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate

[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 164908617) has the molecular formula C22H32N8O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate
PubChem CID164908617
Molecular FormulaC22H32N8O3
Molecular Weight456.55 g/mol
Exact Mass456.26
IUPAC Name[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)[C@@H](N)CCCCN)nc1N
InChIInChI=1S/C22H32N8O3/c1-13(2)19(25)22(32)33-17-9-4-3-8-15(17)29-30-16-10-11-18(27-20(16)26)28-21(31)14(24)7-5-6-12-23/h3-4,8-11,13-14,19H,5-7,12,23-25H2,1-2H3,(H3,26,27,28,31)/b30-29+/t14-,19-/m0/s1
InChIKeyRSNSAHKLGRMVNM-SAQRHLFXSA-N
XLogP2.36
TPSA197.09 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[[2-Amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate
CID 175516437
N-(2-ethoxyphenyl)-N-{[N-(3-methylbutyl)carbamoyl]methyl}-N'-(2-pyridyl)butane-1,4-diamide
CID 3205143
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate
CID 164908587
[2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-aminopropanoate
CID 164908588
[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate
CID 164908592
[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate
CID 164908596
1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane
CID 164908597
(2-Aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine
CID 164908600
2-amino-N-(5,6-diamino-2-pyridinyl)acetamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane
CID 164908602
(2-aminophenoxy)methyl dihydrogen phosphite;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide
CID 164908605
methyl N-[6-amino-3-[(2-methoxyphenyl)diazenyl]-2-pyridinyl]carbamate
CID 164908607
2-amino-N-(5,6-diamino-2-pyridinyl)acetamide;(2-aminophenyl) propanoate
CID 164908608

Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate (CID 164908617) is [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)[C@@H](N)CCCCN)nc1N.
What is the InChIKey of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is RSNSAHKLGRMVNM-SAQRHLFXSA-N. The full InChI is InChI=1S/C22H32N8O3/c1-13(2)19(25)22(32)33-17-9-4-3-8-15(17)29-30-16-10-11-18(27-20(16)26)28-21(31)14(24)7-5-6-12-23/h3-4,8-11,13-14,19H,5-7,12,23-25H2,1-2H3,(H3,26,27,28,31)/b30-29+/t14-,19-/m0/s1.
What are the key properties of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate?
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 456.55 g/mol, XLogP of 2.36, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 164908617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).