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

C58H70N12O6 — CID 87971224

IUPAC(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide
SMILESNCCCC[C@@H](NC(=O)Cc1ccncc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3ccncc3)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3ccncc3)cc2)cc1
InChIInChI=1S/C58H70N12O6/c59-28-4-1-7-49(68-52(71)37-40-22-31-62-32-23-40)56(74)65-46-16-10-43(11-17-46)55(44-12-18-47(19-13-44)66-57(75)50(8-2-5-29-60)69-53(72)38-41-24-33-63-34-25-41)45-14-20-48(21-15-45)67-58(76)51(9-3-6-30-61)70-54(73)39-42-26-35-64-36-27-42/h10-27,31-36,49-51,55H,1-9,28-30,37-39,59-61H2,(H,65,74)(H,66,75)(H,67,76)(H,68,71)(H,69,72)(H,70,73)/t49-,50-,51-/m1/s1
InChIKeyYWSQPZFVIATUAD-NPGPNXQJSA-N
MW1031.28 g/mol
LogP5.44
Rot. Bonds30

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

(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide (PubChem CID 87971224) has the molecular formula C58H70N12O6 and a molecular weight of 1031.28 g/mol. Its IUPAC name is (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide.

Molecular Properties

Compound Name(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide
PubChem CID87971224
Molecular FormulaC58H70N12O6
Molecular Weight1031.28 g/mol
Exact Mass1030.55
IUPAC Name(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide
SMILESNCCCC[C@@H](NC(=O)Cc1ccncc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3ccncc3)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3ccncc3)cc2)cc1
InChIInChI=1S/C58H70N12O6/c59-28-4-1-7-49(68-52(71)37-40-22-31-62-32-23-40)56(74)65-46-16-10-43(11-17-46)55(44-12-18-47(19-13-44)66-57(75)50(8-2-5-29-60)69-53(72)38-41-24-33-63-34-25-41)45-14-20-48(21-15-45)67-58(76)51(9-3-6-30-61)70-54(73)39-42-26-35-64-36-27-42/h10-27,31-36,49-51,55H,1-9,28-30,37-39,59-61H2,(H,65,74)(H,66,75)(H,67,76)(H,68,71)(H,69,72)(H,70,73)/t49-,50-,51-/m1/s1
InChIKeyYWSQPZFVIATUAD-NPGPNXQJSA-N
XLogP5.44
TPSA291.33 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001031.28
LogP ≤ 55.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanamide
CID 87970274
(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide
CID 87971191
(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride
CID 87971101
(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride
CID 87971275
N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride
CID 87971699
N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride
CID 87971603
2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid
CID 170453576
(2S)-N-[4-[bis[4-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride
CID 87970998
(2R)-N-[4-[bis[4-[[(2R)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride
CID 87971140
2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid
CID 10309942
N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 87971088
2-acetamido-6-amino-N-[4-(methoxymethyl)phenyl]hexanamide
CID 146383034

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide?
The IUPAC name of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide (CID 87971224) is (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide.
What is the SMILES notation for (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide?
The canonical SMILES for (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide is NCCCC[C@@H](NC(=O)Cc1ccncc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3ccncc3)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3ccncc3)cc2)cc1.
What is the InChIKey of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide?
The InChIKey is YWSQPZFVIATUAD-NPGPNXQJSA-N. The full InChI is InChI=1S/C58H70N12O6/c59-28-4-1-7-49(68-52(71)37-40-22-31-62-32-23-40)56(74)65-46-16-10-43(11-17-46)55(44-12-18-47(19-13-44)66-57(75)50(8-2-5-29-60)69-53(72)38-41-24-33-63-34-25-41)45-14-20-48(21-15-45)67-58(76)51(9-3-6-30-61)70-54(73)39-42-26-35-64-36-27-42/h10-27,31-36,49-51,55H,1-9,28-30,37-39,59-61H2,(H,65,74)(H,66,75)(H,67,76)(H,68,71)(H,69,72)(H,70,73)/t49-,50-,51-/m1/s1.
What are the key properties of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide?
(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide has a molecular weight of 1031.28 g/mol, XLogP of 5.44, 30 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide is sourced from PubChem (CID 87971224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).