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

C64H74ClN9O12 — CID 87971088

IUPACN-[(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
SMILESCl.NCCCC[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)C3COc4ccccc4O3)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)C3COc4ccccc4O3)cc2)cc1
InChIInChI=1S/C64H73N9O12.ClH/c65-34-10-7-13-46(71-62(77)55-37-80-49-16-1-4-19-52(49)83-55)59(74)68-43-28-22-40(23-29-43)58(41-24-30-44(31-25-41)69-60(75)47(14-8-11-35-66)72-63(78)56-38-81-50-17-2-5-20-53(50)84-56)42-26-32-45(33-27-42)70-61(76)48(15-9-12-36-67)73-64(79)57-39-82-51-18-3-6-21-54(51)85-57;/h1-6,16-33,46-48,55-58H,7-15,34-39,65-67H2,(H,68,74)(H,69,75)(H,70,76)(H,71,77)(H,72,78)(H,73,79);1H/t46-,47-,48-,55?,56?,57?,58?;/m1./s1
InChIKeyMMDNKUOCMIEMDY-QFWIJBJASA-N
MW1196.80 g/mol
LogP6.47
Rot. Bonds27

About 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

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 (PubChem CID 87971088) has the molecular formula C64H74ClN9O12 and a molecular weight of 1196.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID87971088
Molecular FormulaC64H74ClN9O12
Molecular Weight1196.80 g/mol
Exact Mass1195.51
IUPAC NameN-[(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
SMILESCl.NCCCC[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)C3COc4ccccc4O3)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)C3COc4ccccc4O3)cc2)cc1
InChIInChI=1S/C64H73N9O12.ClH/c65-34-10-7-13-46(71-62(77)55-37-80-49-16-1-4-19-52(49)83-55)59(74)68-43-28-22-40(23-29-43)58(41-24-30-44(31-25-41)69-60(75)47(14-8-11-35-66)72-63(78)56-38-81-50-17-2-5-20-53(50)84-56)42-26-32-45(33-27-42)70-61(76)48(15-9-12-36-67)73-64(79)57-39-82-51-18-3-6-21-54(51)85-57;/h1-6,16-33,46-48,55-58H,7-15,34-39,65-67H2,(H,68,74)(H,69,75)(H,70,76)(H,71,77)(H,72,78)(H,73,79);1H/t46-,47-,48-,55?,56?,57?,58?;/m1./s1
InChIKeyMMDNKUOCMIEMDY-QFWIJBJASA-N
XLogP6.47
TPSA308.04 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001196.80
LogP ≤ 56.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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N-(2-amino-1-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119616056
N-(1-aminopentan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65190921
(3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29131744
(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42651549
(3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29139180
N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83180654
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407049
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114390057

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.NCCCC[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)C3COc4ccccc4O3)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)C3COc4ccccc4O3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is MMDNKUOCMIEMDY-QFWIJBJASA-N. The full InChI is InChI=1S/C64H73N9O12.ClH/c65-34-10-7-13-46(71-62(77)55-37-80-49-16-1-4-19-52(49)83-55)59(74)68-43-28-22-40(23-29-43)58(41-24-30-44(31-25-41)69-60(75)47(14-8-11-35-66)72-63(78)56-38-81-50-17-2-5-20-53(50)84-56)42-26-32-45(33-27-42)70-61(76)48(15-9-12-36-67)73-64(79)57-39-82-51-18-3-6-21-54(51)85-57;/h1-6,16-33,46-48,55-58H,7-15,34-39,65-67H2,(H,68,74)(H,69,75)(H,70,76)(H,71,77)(H,72,78)(H,73,79);1H/t46-,47-,48-,55?,56?,57?,58?;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 1196.80 g/mol, XLogP of 6.47, 27 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87971088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).