4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]benzamide

C56H69BrN9O10+ — CID 163649707

IUPAC4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]benzamide
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1Br)c1ccc(C(=O)NCc2ccc[n+](Cc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCC(C)=O)C(C)C)cc3)c2)cc1
InChIInChI=1S/C56H68BrN9O10/c1-6-22-66(36-44-30-47-49(32-48(44)57)61-39(5)62-55(47)72)46-17-13-42(14-18-46)53(70)60-33-41-9-8-23-65(35-41)34-40-11-15-45(16-12-40)63-54(71)43(10-7-21-59-56(58)73)31-50(68)52(37(2)3)64-51(69)20-25-75-27-29-76-28-26-74-24-19-38(4)67/h1,8-9,11-18,23,30,32,35,37,43,52H,7,10,19-22,24-29,31,33-34,36H2,2-5H3,(H6-,58,59,60,61,62,63,64,69,70,71,72,73)/p+1/t43-,52+/m1/s1
InChIKeyAQZAGKRNXWFZNH-LBDNRBHXSA-O
MW1108.12 g/mol
LogP5.42
Rot. Bonds32

About 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]benzamide

4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]benzamide (PubChem CID 163649707) has the molecular formula C56H69BrN9O10+ and a molecular weight of 1108.12 g/mol. Its IUPAC name is 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]benzamide
PubChem CID163649707
Molecular FormulaC56H69BrN9O10+
Molecular Weight1108.12 g/mol
Exact Mass1106.43
IUPAC Name4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]benzamide
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1Br)c1ccc(C(=O)NCc2ccc[n+](Cc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCC(C)=O)C(C)C)cc3)c2)cc1
InChIInChI=1S/C56H68BrN9O10/c1-6-22-66(36-44-30-47-49(32-48(44)57)61-39(5)62-55(47)72)46-17-13-42(14-18-46)53(70)60-33-41-9-8-23-65(35-41)34-40-11-15-45(16-12-40)63-54(71)43(10-7-21-59-56(58)73)31-50(68)52(37(2)3)64-51(69)20-25-75-27-29-76-28-26-74-24-19-38(4)67/h1,8-9,11-18,23,30,32,35,37,43,52H,7,10,19-22,24-29,31,33-34,36H2,2-5H3,(H6-,58,59,60,61,62,63,64,69,70,71,72,73)/p+1/t43-,52+/m1/s1
InChIKeyAQZAGKRNXWFZNH-LBDNRBHXSA-O
XLogP5.42
TPSA257.12 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001108.12
LogP ≤ 55.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide
CID 161311683
(2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanamide
CID 163921100
(2S,3S,4S,5R,6S)-6-[4-[[3-[3-[4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-3-oxopropyl]pyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 158085934
(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethylpentoxy)propanoylamino]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 163499254
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582
(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid
CID 135992522
tert-butyl (2S)-5-amino-2-[[(4S)-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 135474534
(2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide
CID 158220614
(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate
CID 159959661
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methyl deuterioformate
CID 147154379
[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate
CID 158203203
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[hex-5-ynoxy(hydroxy)phosphinothioyl]oxymethyl]phenyl]-5-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexanoylamino]-6-methyl-4-oxoheptanamide
CID 159188697

Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]benzamide?
The IUPAC name of 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]benzamide (CID 163649707) is 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]benzamide.
What is the SMILES notation for 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]benzamide?
The canonical SMILES for 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]benzamide is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1Br)c1ccc(C(=O)NCc2ccc[n+](Cc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCC(C)=O)C(C)C)cc3)c2)cc1.
What is the InChIKey of 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]benzamide?
The InChIKey is AQZAGKRNXWFZNH-LBDNRBHXSA-O. The full InChI is InChI=1S/C56H68BrN9O10/c1-6-22-66(36-44-30-47-49(32-48(44)57)61-39(5)62-55(47)72)46-17-13-42(14-18-46)53(70)60-33-41-9-8-23-65(35-41)34-40-11-15-45(16-12-40)63-54(71)43(10-7-21-59-56(58)73)31-50(68)52(37(2)3)64-51(69)20-25-75-27-29-76-28-26-74-24-19-38(4)67/h1,8-9,11-18,23,30,32,35,37,43,52H,7,10,19-22,24-29,31,33-34,36H2,2-5H3,(H6-,58,59,60,61,62,63,64,69,70,71,72,73)/p+1/t43-,52+/m1/s1.
What are the key properties of 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]benzamide?
4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]benzamide has a molecular weight of 1108.12 g/mol, XLogP of 5.42, 32 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]benzamide is sourced from PubChem (CID 163649707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).