(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(2-pyridin-2-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-2-ylacetyl)hexanamide

C58H70N12O6 — CID 87971683

IUPAC(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(2-pyridin-2-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-2-ylacetyl)hexanamide
SMILESNCCCC[C@](N)(C(=O)Cc1ccccn1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc3ccccn3)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc3ccccn3)cc2)cc1
InChIInChI=1S/C58H70N12O6/c59-31-7-4-28-56(62,49(71)37-46-13-1-10-34-65-46)53(74)68-43-22-16-40(17-23-43)52(41-18-24-44(25-19-41)69-54(75)57(63,29-5-8-32-60)50(72)38-47-14-2-11-35-66-47)42-20-26-45(27-21-42)70-55(76)58(64,30-6-9-33-61)51(73)39-48-15-3-12-36-67-48/h1-3,10-27,34-36,52H,4-9,28-33,37-39,59-64H2,(H,68,74)(H,69,75)(H,70,76)/t56-,57-,58-/m0/s1
InChIKeyJCXFDWZSJDBBPZ-IESRBOSDSA-N
MW1031.28 g/mol
LogP4.78
Rot. Bonds30

About (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(2-pyridin-2-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-2-ylacetyl)hexanamide

(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(2-pyridin-2-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-2-ylacetyl)hexanamide (PubChem CID 87971683) has the molecular formula C58H70N12O6 and a molecular weight of 1031.28 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(2-pyridin-2-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-2-ylacetyl)hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(2-pyridin-2-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-2-ylacetyl)hexanamide
PubChem CID87971683
Molecular FormulaC58H70N12O6
Molecular Weight1031.28 g/mol
Exact Mass1030.55
IUPAC Name(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(2-pyridin-2-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-2-ylacetyl)hexanamide
SMILESNCCCC[C@](N)(C(=O)Cc1ccccn1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc3ccccn3)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc3ccccn3)cc2)cc1
InChIInChI=1S/C58H70N12O6/c59-31-7-4-28-56(62,49(71)37-46-13-1-10-34-65-46)53(74)68-43-22-16-40(17-23-43)52(41-18-24-44(25-19-41)69-54(75)57(63,29-5-8-32-60)50(72)38-47-14-2-11-35-66-47)42-20-26-45(27-21-42)70-55(76)58(64,30-6-9-33-61)51(73)39-48-15-3-12-36-67-48/h1-3,10-27,34-36,52H,4-9,28-33,37-39,59-64H2,(H,68,74)(H,69,75)(H,70,76)/t56-,57-,58-/m0/s1
InChIKeyJCXFDWZSJDBBPZ-IESRBOSDSA-N
XLogP4.78
TPSA333.30 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.28
LogP ≤ 54.78
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(2-pyridin-2-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-2-ylacetyl)hexanamide with MolForge

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Related Compounds

(2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-pyridin-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-3-ylacetyl)hexanamide
CID 87971676
(2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-thiophen-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-thiophen-3-ylacetyl)hexanamide;hydrochloride
CID 87971009
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanamide
CID 20779544
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanamide;hydrochloride
CID 87971178
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(5-hydroxy-1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(5-hydroxy-1H-indole-2-carbonyl)hexanamide
CID 87971606
7-amino-N-(pyridin-2-ylmethyl)heptanamide
CID 24706457
2-amino-2-methyl-N-phenyl-3-pyridin-2-ylpropanamide
CID 68993510
N-phenyl-2-pyridin-2-ylacetamide chloride
CID 21234777
N-(4-ethylphenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide
CID 108963397
2-hydroxy-2-methyl-N-(4-methylphenyl)-4-pyridin-2-ylbutanamide
CID 58860970
(3S)-3-hydroxy-3,4-dimethyl-1-pyridin-2-ylpentan-2-one
CID 125490825
3-methyl-3-(methylamino)-1-pyridin-2-ylbutan-2-one
CID 116566539

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(2-pyridin-2-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-2-ylacetyl)hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(2-pyridin-2-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-2-ylacetyl)hexanamide (CID 87971683) is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(2-pyridin-2-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-2-ylacetyl)hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(2-pyridin-2-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-2-ylacetyl)hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(2-pyridin-2-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-2-ylacetyl)hexanamide is NCCCC[C@](N)(C(=O)Cc1ccccn1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc3ccccn3)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc3ccccn3)cc2)cc1.
What is the InChIKey of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(2-pyridin-2-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-2-ylacetyl)hexanamide?
The InChIKey is JCXFDWZSJDBBPZ-IESRBOSDSA-N. The full InChI is InChI=1S/C58H70N12O6/c59-31-7-4-28-56(62,49(71)37-46-13-1-10-34-65-46)53(74)68-43-22-16-40(17-23-43)52(41-18-24-44(25-19-41)69-54(75)57(63,29-5-8-32-60)50(72)38-47-14-2-11-35-66-47)42-20-26-45(27-21-42)70-55(76)58(64,30-6-9-33-61)51(73)39-48-15-3-12-36-67-48/h1-3,10-27,34-36,52H,4-9,28-33,37-39,59-64H2,(H,68,74)(H,69,75)(H,70,76)/t56-,57-,58-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(2-pyridin-2-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-2-ylacetyl)hexanamide?
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(2-pyridin-2-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-2-ylacetyl)hexanamide has a molecular weight of 1031.28 g/mol, XLogP of 4.78, 30 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(2-pyridin-2-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-2-ylacetyl)hexanamide is sourced from PubChem (CID 87971683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).